MMsINC Database Search


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MMsINC code: MMs03840165

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(N(Cc1ncccc1)CCCc1ccccc1)CNC(=O)C

InChI:

InChI=1/C19H23N3O2/c1-16(23)21-14-19(24)22(15-18-11-5-6-12-20-18)13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12H,7,10,13-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7209 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -2.53087	SlogP: 2.44547	Reactive groups: 0

Topological Properties
Globularity: 0.0592551	Sterimol/B1: 2.24587	Sterimol/B2: 3.38249	Sterimol/B3: 3.50791
Sterimol/B4: 11.2226	Sterimol/L: 15.8849

Surface and Volume Properties
Accessible surface: 629.29	Positive charged surface: 403.328	Negative charged surface: 225.963	Volume: 332.375
Hydrophobic surface: 534.046	Hydrophilic surface: 95.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.