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ENAMINE-ZINC03292826

 MMsINC code: MMs01354179
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NCC(N(C)C)c1ccccc1)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:   InChI=1/C24H29N3O/c1-16-9-11-21-19(13-16)20-14-18(10-12-22(20)26-21)24(28)25-15-23(27(2)3)17-7-5-4-6-8-17/h4-8,10,12,14,16,23,26H,9,11,13,15H2,1-3H3,(H,25,28)/t16-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -5.09073  SlogP: 4.42084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056506  Sterimol/B1: 2.98253  Sterimol/B2: 3.71953  Sterimol/B3: 4.66888
  Sterimol/B4: 7.29896  Sterimol/L: 18.9868 
 
 Surface and Volume Properties
  Accessible surface: 678.232  Positive charged surface: 491.154  Negative charged surface: 181.383  Volume: 391.375
  Hydrophobic surface: 589.855  Hydrophilic surface: 88.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs01354180
ENAMINE-ZINC03292826