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CHEMDIV-ZINC02475696

 MMsINC code: MMs00879756
Type: Neutral
Formula: C19H29N3
SMILES:   [nH]1cc(c2c1cccc2)CCNC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C19H29N3/c1-18(2)11-15(12-19(3,4)22-18)20-10-9-14-13-21-17-8-6-5-7-16(14)17/h5-8,13,15,20-22H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -3.10491  SlogP: 3.60917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873078  Sterimol/B1: 2.28207  Sterimol/B2: 3.48558  Sterimol/B3: 4.94743
  Sterimol/B4: 6.30106  Sterimol/L: 16.1993 
 
 Surface and Volume Properties
  Accessible surface: 590.057  Positive charged surface: 403.173  Negative charged surface: 181.76  Volume: 328.625
  Hydrophobic surface: 449.817  Hydrophilic surface: 140.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs00879757
CHEMDIV-ZINC02475696