MMsINC Database Search


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MMsINC code: MMs00588712

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1ccc(Nc2c3CCCc3nc3c2cc(cc3)C)cc1

InChI:

InChI=1/C19H18N2O/c1-12-5-10-18-16(11-12)19(15-3-2-4-17(15)21-18)20-13-6-8-14(22)9-7-13/h5-11,22H,2-4H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2142 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.2793	SlogP: 4.48106	Reactive groups: 0

Topological Properties
Globularity: 0.176164	Sterimol/B1: 2.15998	Sterimol/B2: 3.29812	Sterimol/B3: 4.56588
Sterimol/B4: 10.9217	Sterimol/L: 12.8646

Surface and Volume Properties
Accessible surface: 535.818	Positive charged surface: 346.768	Negative charged surface: 186.742	Volume: 292.25
Hydrophobic surface: 450.204	Hydrophilic surface: 85.614

Pharmacophoric Properties
Hydrogen bond donors: 2	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.