MMsINC Database Search


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MMsINC code: MMs01708461

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1ccccc1C)c1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C19H18N2O/c1-12-8-9-18-15(10-12)16(11-14(3)20-18)19(22)21-17-7-5-4-6-13(17)2/h4-11H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.35 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.89119	SlogP: 4.41236	Reactive groups: 0

Topological Properties
Globularity: 0.0273785	Sterimol/B1: 1.969	Sterimol/B2: 2.73342	Sterimol/B3: 3.09861
Sterimol/B4: 9.6558	Sterimol/L: 14.5601

Surface and Volume Properties
Accessible surface: 549.307	Positive charged surface: 322.451	Negative charged surface: 221.546	Volume: 296
Hydrophobic surface: 510.827	Hydrophilic surface: 38.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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.