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IBS-ZINC02100549

 MMsINC code: MMs01784899
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)CN1CCCCCC1)C
InChI:   InChI=1/C21H27N3O3/c1-27-21(26)19-12-16-15-8-4-5-9-17(15)22-18(16)13-24(19)20(25)14-23-10-6-2-3-7-11-23/h4-5,8-9,19,22H,2-3,6-7,10-14H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.31369  SlogP: 2.73657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701138  Sterimol/B1: 2.13088  Sterimol/B2: 3.76526  Sterimol/B3: 3.81526
  Sterimol/B4: 9.43216  Sterimol/L: 17.274 
 
 Surface and Volume Properties
  Accessible surface: 618.328  Positive charged surface: 464.815  Negative charged surface: 148.07  Volume: 359
  Hydrophobic surface: 546.96  Hydrophilic surface: 71.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01784900
IBS-ZINC02100549