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FDA-ZINC03831602

 MMsINC code: MMs01727481
Type: Neutral
Formula: C24H29N5O3
SMILES:   OC(=O)C(N(Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)C(=O)CCCC)C(C)C
InChI:   InChI=1/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.528 g/mol  logS: -6.4538  SlogP: 4.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147164  Sterimol/B1: 2.06772  Sterimol/B2: 5.43106  Sterimol/B3: 5.44457
  Sterimol/B4: 10.1074  Sterimol/L: 16.4309 
 
 Surface and Volume Properties
  Accessible surface: 695.335  Positive charged surface: 420.536  Negative charged surface: 242.763  Volume: 416
  Hydrophobic surface: 495.648  Hydrophilic surface: 199.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs01727482
FDA-ZINC03831602