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NCID-ZINC01654941

 MMsINC code: MMs02293590
Type: Neutral
Formula: C23H27ClN4O3
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3cc(OCCN(C)C)c(OC)cc3c1)cc(N)cc2
InChI:   InChI=1/C23H27ClN4O3/c1-27(2)6-7-31-22-11-18-14(9-21(22)30-3)8-19(26-18)23(29)28-13-15(12-24)17-5-4-16(25)10-20(17)28/h4-5,8-11,15,26H,6-7,12-13,25H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.947 g/mol  logS: -4.23494  SlogP: 3.6819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259651  Sterimol/B1: 2.34398  Sterimol/B2: 3.98632  Sterimol/B3: 5.21077
  Sterimol/B4: 8.58822  Sterimol/L: 20.4518 
 
 Surface and Volume Properties
  Accessible surface: 747.904  Positive charged surface: 535.123  Negative charged surface: 207.107  Volume: 414
  Hydrophobic surface: 573.798  Hydrophilic surface: 174.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02293591
NCID-ZINC01654941