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CHEMDIV-ZINC06771846

 MMsINC code: MMs01019420
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCCN1CCN(CC1)CC)cccc2
InChI:   InChI=1/C22H29N5O2/c1-3-26-11-13-27(14-12-26)10-6-9-23-22(29)19-15-17-20(25(19)2)16-7-4-5-8-18(16)24-21(17)28/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,23,29)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.21443  SlogP: 2.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160272  Sterimol/B1: 2.30499  Sterimol/B2: 3.4786  Sterimol/B3: 4.49611
  Sterimol/B4: 6.14113  Sterimol/L: 22.7344 
 
 Surface and Volume Properties
  Accessible surface: 702.884  Positive charged surface: 517.61  Negative charged surface: 185.274  Volume: 390.5
  Hydrophobic surface: 553.206  Hydrophilic surface: 149.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01019421
CHEMDIV-ZINC06771846