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CHEMDIV-ZINC04766574

 MMsINC code: MMs00951800
Type: Neutral
Formula: C26H33N5O3
SMILES:   O=C1N(CCCCC)C(=O)Nc2c1ccc(c2)C(=O)NCCN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C26H33N5O3/c1-2-3-7-13-31-25(33)22-11-10-20(19-23(22)28-26(31)34)24(32)27-12-14-29-15-17-30(18-16-29)21-8-5-4-6-9-21/h4-6,8-11,19H,2-3,7,12-18H2,1H3,(H,27,32)(H,28,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.582 g/mol  logS: -5.30594  SlogP: 3.4165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248495  Sterimol/B1: 2.43506  Sterimol/B2: 3.86336  Sterimol/B3: 4.10334
  Sterimol/B4: 5.59278  Sterimol/L: 27.8096 
 
 Surface and Volume Properties
  Accessible surface: 813.69  Positive charged surface: 564.176  Negative charged surface: 249.514  Volume: 455.75
  Hydrophobic surface: 638.878  Hydrophilic surface: 174.812
 
 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: 0
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Ions/Tautomers related molecules


MMs00951801
CHEMDIV-ZINC04766574