MMsINC Database Search


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MMsINC code: MMs02190934

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)CCO

InChI:

InChI=1/C19H17NO2/c21-12-11-14-5-8-16(9-6-14)20-13-18-17-4-2-1-3-15(17)7-10-19(18)22/h1-10,13,21-22H,11-12H2/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0164 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.65804	SlogP: 3.83077	Reactive groups: 0

Topological Properties
Globularity: 0.0260763	Sterimol/B1: 3.02613	Sterimol/B2: 3.12455	Sterimol/B3: 3.15143
Sterimol/B4: 7.02854	Sterimol/L: 17.8333

Surface and Volume Properties
Accessible surface: 559.215	Positive charged surface: 337.984	Negative charged surface: 210.159	Volume: 292.5
Hydrophobic surface: 456.696	Hydrophilic surface: 102.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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.