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IBS-ZINC02387561

 MMsINC code: MMs01848622
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(OCC(CC)C)=O)c1N)cccc3
InChI:   InChI=1/C21H26N4O3/c1-3-13(2)12-28-21(26)17-18-20(24-16-9-5-4-8-15(16)23-18)25(19(17)22)11-14-7-6-10-27-14/h4-5,8-9,13-14H,3,6-7,10-12,22H2,1-2H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -4.90127  SlogP: 3.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939947  Sterimol/B1: 2.62507  Sterimol/B2: 5.64524  Sterimol/B3: 6.42424
  Sterimol/B4: 8.29354  Sterimol/L: 16.2758 
 
 Surface and Volume Properties
  Accessible surface: 689.481  Positive charged surface: 484.113  Negative charged surface: 205.368  Volume: 371.375
  Hydrophobic surface: 535.415  Hydrophilic surface: 154.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.