MMsINC Database Search


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MMsINC code: MMs00496988

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2C)cccc3)C(=O)C2C1CC=CC2

InChI:

InChI=1/C19H20N2O2/c1-12-13(14-6-4-5-9-17(14)20-12)10-11-21-18(22)15-7-2-3-8-16(15)19(21)23/h2-6,9,15-16,20H,7-8,10-11H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4217 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -2.55739	SlogP: 2.96999	Reactive groups: 0

Topological Properties
Globularity: 0.0288893	Sterimol/B1: 2.14811	Sterimol/B2: 2.67035	Sterimol/B3: 3.13068
Sterimol/B4: 8.27606	Sterimol/L: 16.4162

Surface and Volume Properties
Accessible surface: 547.778	Positive charged surface: 340.211	Negative charged surface: 202.572	Volume: 302.625
Hydrophobic surface: 430.095	Hydrophilic surface: 117.683

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.