MMsINC Database Search


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MMsINC code: MMs01187007

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C(N)c1n(c2c(c1)cc(NC(=O)CC(C)C)cc2)Cc1cc(ccc1)C

InChI:

InChI=1/C22H25N3O2/c1-14(2)9-21(26)24-18-7-8-19-17(11-18)12-20(22(23)27)25(19)13-16-6-4-5-15(3)10-16/h4-8,10-12,14H,9,13H2,1-3H3,(H2,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.441 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.65731	SlogP: 4.34792	Reactive groups: 0

Topological Properties
Globularity: 0.0589547	Sterimol/B1: 2.06477	Sterimol/B2: 3.432	Sterimol/B3: 3.99293
Sterimol/B4: 9.95146	Sterimol/L: 16.8134

Surface and Volume Properties
Accessible surface: 645.197	Positive charged surface: 396.972	Negative charged surface: 242.481	Volume: 366.125
Hydrophobic surface: 478.515	Hydrophilic surface: 166.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.