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COMGENEX-ZINC06870480

 MMsINC code: MMs01218354
Type: Neutral
Formula: C21H29N5O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCN(C)C)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C21H29N5O2S/c1-16-13-19(26-9-11-28-12-10-26)24-21(23-16)29-15-17-5-4-6-18(14-17)20(27)22-7-8-25(2)3/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.562 g/mol  logS: -4.56634  SlogP: 2.47172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436693  Sterimol/B1: 2.14001  Sterimol/B2: 2.54047  Sterimol/B3: 6.80008
  Sterimol/B4: 9.19407  Sterimol/L: 23.286 
 
 Surface and Volume Properties
  Accessible surface: 760.039  Positive charged surface: 577.683  Negative charged surface: 182.356  Volume: 407.125
  Hydrophobic surface: 628.169  Hydrophilic surface: 131.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01218355
COMGENEX-ZINC06870480