MMsINC Database Search


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MMsINC code: MMs00093529

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2cc(ccc2nc1Cc1ccc(N)cc1)C

InChI:

InChI=1/C15H14N2O/c1-10-2-7-13-14(8-10)18-15(17-13)9-11-3-5-12(16)6-4-11/h2-8H,9,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1268 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.84444	SlogP: 3.30919	Reactive groups: 0

Topological Properties
Globularity: 0.109263	Sterimol/B1: 2.52656	Sterimol/B2: 3.11625	Sterimol/B3: 4.60305
Sterimol/B4: 5.1925	Sterimol/L: 14.8221

Surface and Volume Properties
Accessible surface: 485.882	Positive charged surface: 306.308	Negative charged surface: 179.574	Volume: 237.875
Hydrophobic surface: 389.903	Hydrophilic surface: 95.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.