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IBS-ZINC02106349

 MMsINC code: MMs01786410
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)CN1CCCCC1CC)C
InChI:   InChI=1/C22H29N3O3/c1-3-15-8-6-7-11-24(15)14-21(26)25-13-19-17(12-20(25)22(27)28-2)16-9-4-5-10-18(16)23-19/h4-5,9-10,15,20,23H,3,6-8,11-14H2,1-2H3/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.6409  SlogP: 3.12507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128602  Sterimol/B1: 2.5717  Sterimol/B2: 4.50633  Sterimol/B3: 7.12218
  Sterimol/B4: 7.19101  Sterimol/L: 16.8221 
 
 Surface and Volume Properties
  Accessible surface: 649.398  Positive charged surface: 475.432  Negative charged surface: 168.691  Volume: 377.125
  Hydrophobic surface: 562.237  Hydrophilic surface: 87.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01786411
IBS-ZINC02106349