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IBS-ZINC06664797

 MMsINC code: MMs01963888
Type: Neutral
Formula: C21H27N5O2
SMILES:   O=C(NC(C(=O)N1CCC2(NCCc3[nH]cnc23)CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O2/c1-14-3-5-16(6-4-14)19(27)25-15(2)20(28)26-11-8-21(9-12-26)18-17(7-10-24-21)22-13-23-18/h3-6,13,15,24H,7-12H2,1-2H3,(H,22,23)(H,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.57987  SlogP: 1.81149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666762  Sterimol/B1: 4.03096  Sterimol/B2: 4.4413  Sterimol/B3: 4.59242
  Sterimol/B4: 6.19303  Sterimol/L: 19.3639 
 
 Surface and Volume Properties
  Accessible surface: 651.71  Positive charged surface: 467.123  Negative charged surface: 184.587  Volume: 370.25
  Hydrophobic surface: 519.673  Hydrophilic surface: 132.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01963889
IBS-ZINC06664797