MMsINC Database Search


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MMsINC code: MMs01740448

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1c2CCCCc2c2c1ccc(O)c2\C=N\c1nc(ccc1)C

InChI:

InChI=1/C19H18N2O2/c1-12-5-4-8-18(21-12)20-11-14-15(22)9-10-17-19(14)13-6-2-3-7-16(13)23-17/h4-5,8-11,22H,2-3,6-7H2,1H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4003 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.84832	SlogP: 4.47116	Reactive groups: 0

Topological Properties
Globularity: 0.0211933	Sterimol/B1: 2.27428	Sterimol/B2: 2.95479	Sterimol/B3: 2.96064
Sterimol/B4: 9.30664	Sterimol/L: 14.652

Surface and Volume Properties
Accessible surface: 549.444	Positive charged surface: 371.584	Negative charged surface: 172.565	Volume: 300.75
Hydrophobic surface: 475.075	Hydrophilic surface: 74.369

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.