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PUBCHEM-ZINC03689443

 MMsINC code: MMs03043109
Type: Neutral
Formula: C20H28N4
SMILES:   n1n(c2NCCc2c1C1CCCN(C1)CC)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H28N4/c1-4-23-11-5-6-16(13-23)19-18-9-10-21-20(18)24(22-19)17-8-7-14(2)15(3)12-17/h7-8,12,16,21H,4-6,9-11,13H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=157.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.472 g/mol  logS: -3.61821  SlogP: 3.65641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982049  Sterimol/B1: 2.55641  Sterimol/B2: 3.42207  Sterimol/B3: 5.82754
  Sterimol/B4: 8.19745  Sterimol/L: 16.9087 
 
 Surface and Volume Properties
  Accessible surface: 625.854  Positive charged surface: 466.094  Negative charged surface: 159.76  Volume: 343.875
  Hydrophobic surface: 561.705  Hydrophilic surface: 64.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03043110
PUBCHEM-ZINC03689443