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IFLAB-ZINC04062499

 MMsINC code: MMs02011256
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C(C(=O)NC(CCCN(CC)CC)C)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C21H31N3O2/c1-6-24(7-2)14-10-11-15(3)22-21(26)20(25)19-16(4)23(5)18-13-9-8-12-17(18)19/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,22,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.64272  SlogP: 3.65532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434415  Sterimol/B1: 2.35661  Sterimol/B2: 5.10875  Sterimol/B3: 5.78754
  Sterimol/B4: 6.23941  Sterimol/L: 18.2733 
 
 Surface and Volume Properties
  Accessible surface: 694.026  Positive charged surface: 466.368  Negative charged surface: 223.01  Volume: 379.375
  Hydrophobic surface: 562.863  Hydrophilic surface: 131.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02011257
IFLAB-ZINC04062499