MMsINC Database Search


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MMsINC code: MMs00124964

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)C2C1CC(=CC2)C

InChI:

InChI=1/C19H20N2O2/c1-12-6-7-15-16(10-12)19(23)21(18(15)22)9-8-13-11-20-17-5-3-2-4-14(13)17/h2-6,11,15-16,20H,7-10H2,1H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0778 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -2.5744	SlogP: 3.05167	Reactive groups: 0

Topological Properties
Globularity: 0.104671	Sterimol/B1: 2.21722	Sterimol/B2: 3.3049	Sterimol/B3: 5.47596
Sterimol/B4: 6.18837	Sterimol/L: 15.5445

Surface and Volume Properties
Accessible surface: 547.383	Positive charged surface: 338.012	Negative charged surface: 205.016	Volume: 301
Hydrophobic surface: 420.555	Hydrophilic surface: 126.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.