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ANALYTICONDISCOVERY-ZINC08299009

 MMsINC code: MMs00040615
Type: Ionized
Formula: C21H28N5O3+
SMILES:   O(C)c1ccccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C(=O)C
InChI:   InChI=1/C21H27N5O3/c1-14(27)19-13-26(24-23-19)11-17-9-15-7-8-25(17)12-18(15)21(28)22-10-16-5-3-4-6-20(16)29-2/h3-6,13,15,17-18H,7-12H2,1-2H3,(H,22,28)/p+1/t15-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=57.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -2.09876  SlogP: 0.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102973  Sterimol/B1: 2.4899  Sterimol/B2: 4.3283  Sterimol/B3: 4.73944
  Sterimol/B4: 7.78263  Sterimol/L: 18.8043 
 
 Surface and Volume Properties
  Accessible surface: 691.129  Positive charged surface: 497.373  Negative charged surface: 193.756  Volume: 389.125
  Hydrophobic surface: 547.043  Hydrophilic surface: 144.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00040614
ANALYTICONDISCOVERY-ZINC08299009