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PUBCHEM-ZINC05985221

 MMsINC code: MMs03477606
Type: Neutral
Formula: C21H29N3O2
SMILES:   O(CCN(C)C)c1cc2c(cc1OC)CCNC2c1ncc(cc1)CC
InChI:   InChI=1/C21H29N3O2/c1-5-15-6-7-18(23-14-15)21-17-13-20(26-11-10-24(2)3)19(25-4)12-16(17)8-9-22-21/h6-7,12-14,21-22H,5,8-11H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -2.64627  SlogP: 2.92354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125216  Sterimol/B1: 3.0748  Sterimol/B2: 3.27675  Sterimol/B3: 4.54947
  Sterimol/B4: 10.6956  Sterimol/L: 13.7004 
 
 Surface and Volume Properties
  Accessible surface: 648.13  Positive charged surface: 546.255  Negative charged surface: 101.876  Volume: 368.875
  Hydrophobic surface: 585.962  Hydrophilic surface: 62.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03477607
PUBCHEM-ZINC05985221