MMsINC Database Search


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MMsINC code: MMs00704960

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C18H19N3O/c1-13-7-8-17-16(11-13)14(12-20-17)9-10-19-18(22)21-15-5-3-2-4-6-15/h2-8,11-12,20H,9-10H2,1H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7654 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.02138	SlogP: 3.84049	Reactive groups: 0

Topological Properties
Globularity: 0.0641951	Sterimol/B1: 1.98197	Sterimol/B2: 3.32693	Sterimol/B3: 4.36926
Sterimol/B4: 8.30983	Sterimol/L: 17.1257

Surface and Volume Properties
Accessible surface: 578.342	Positive charged surface: 359.836	Negative charged surface: 214.004	Volume: 295.75
Hydrophobic surface: 464.966	Hydrophilic surface: 113.376

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