MMsINC Database Search


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MMsINC code: MMs02817364

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

OCCn1c2c(c3c1cccc3)c(c1c(ccnc1)c2C)C

InChI:

InChI=1/C19H18N2O/c1-12-16-11-20-8-7-14(16)13(2)19-18(12)15-5-3-4-6-17(15)21(19)9-10-22/h3-8,11,22H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.846 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.46706	SlogP: 4.21824	Reactive groups: 0

Topological Properties
Globularity: 0.0487028	Sterimol/B1: 2.23766	Sterimol/B2: 3.34146	Sterimol/B3: 3.37515
Sterimol/B4: 7.98837	Sterimol/L: 13.8363

Surface and Volume Properties
Accessible surface: 500.973	Positive charged surface: 308.012	Negative charged surface: 171.292	Volume: 287.625
Hydrophobic surface: 432.921	Hydrophilic surface: 68.052

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.