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CHEMDIV-ZINC04792792

 MMsINC code: MMs00956596
Type: Ionized
Formula: C27H33N4O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)c
ccc2
InChI:   InChI=1/C27H32N4O3/c1-29-18-22(19-8-5-6-11-23(19)29)25-24(20-9-3-4-10-21(20)27(33)30(25)2)26(32)28-12-7-13-31-14-16-34-17-15-31/h3-6,8-11,18,24-25H,7,12-17H2,1-2H3,(H,28,32)/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.586 g/mol  logS: -3.97458  SlogP: 1.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124871  Sterimol/B1: 2.21043  Sterimol/B2: 3.23708  Sterimol/B3: 6.0803
  Sterimol/B4: 11.7373  Sterimol/L: 17.7209 
 
 Surface and Volume Properties
  Accessible surface: 762.046  Positive charged surface: 568.621  Negative charged surface: 192.336  Volume: 462.125
  Hydrophobic surface: 665.215  Hydrophilic surface: 96.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00956595
CHEMDIV-ZINC04792792