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CHEMDIV-ZINC04733555

MMsINC code: MMs00945861

Type: Neutral
Formula: C25H34N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN(CC)CC)c1cccnc1
InChI:   InChI=1/C25H34N4O4/c1-6-29(7-2)13-9-12-27-24(30)22-18-14-20(32-4)21(33-5)15-19(18)25(31)28(3)23(22)17-10-8-11-26-16-17/h8,10-11,14-16,22-23H,6-7,9,12-13H2,1-5H3,(H,27,30)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.571 g/mol  logS: -3.02062  SlogP: 2.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140352  Sterimol/B1: 4.56976  Sterimol/B2: 5.21989  Sterimol/B3: 5.41386
  Sterimol/B4: 7.04456  Sterimol/L: 18.1707 
 
 Surface and Volume Properties
  Accessible surface: 782.918  Positive charged surface: 624.586  Negative charged surface: 158.333  Volume: 451.875
  Hydrophobic surface: 652.791  Hydrophilic surface: 130.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00945862
CHEMDIV-ZINC04733555