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NIH-ZINC06577524

 MMsINC code: MMs02541834
Type: Ionized
Formula: C27H32N5O2+
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCN1CC[NH+](CC1)Cc1ccccc1)cccc
2)C
InChI:   InChI=1/C27H31N5O2/c1-29-24(18-22-25(29)21-10-6-7-11-23(21)30(2)27(22)34)26(33)28-12-13-31-14-16-32(17-15-31)19-20-8-4-3-5-9-20/h3-11,18H,12-17,19H2,1-2H3,(H,28,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.586 g/mol  logS: -4.32297  SlogP: 2.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240031  Sterimol/B1: 3.03924  Sterimol/B2: 3.64023  Sterimol/B3: 4.0764
  Sterimol/B4: 7.51981  Sterimol/L: 22.8033 
 
 Surface and Volume Properties
  Accessible surface: 774.992  Positive charged surface: 548.597  Negative charged surface: 226.395  Volume: 462.375
  Hydrophobic surface: 660.539  Hydrophilic surface: 114.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02541833
NIH-ZINC06577524