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ENAMINE-ZINC07003009

 MMsINC code: MMs01718501
Type: Ionized
Formula: C21H29N4O5+
SMILES:   O1CC[NH+](CC1)C(C=1C(=O)NC(=O)N(CC(C)C)C=1N)c1ccc(cc1)C(OC)=
O
InChI:   InChI=1/C21H28N4O5/c1-13(2)12-25-18(22)16(19(26)23-21(25)28)17(24-8-10-30-11-9-24)14-4-6-15(7-5-14)20(27)29-3/h4-7,13,17H,8-12,22H2,1-3H3,(H,23,26,28)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -3.40813  SlogP: -0.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140447  Sterimol/B1: 3.68147  Sterimol/B2: 3.94934  Sterimol/B3: 5.00423
  Sterimol/B4: 9.73188  Sterimol/L: 17.1867 
 
 Surface and Volume Properties
  Accessible surface: 679.445  Positive charged surface: 509.133  Negative charged surface: 170.312  Volume: 401.25
  Hydrophobic surface: 463.831  Hydrophilic surface: 215.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01718500
ENAMINE-ZINC07003009