MMsINC Database Search


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MMsINC code: MMs03465944

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(C)C(=O)c2c3c1ccc(NC1CCCCC1)c3ccc2

InChI:

InChI=1/C19H20N2O2/c1-21-18(22)14-9-5-8-13-16(20-12-6-3-2-4-7-12)11-10-15(17(13)14)19(21)23/h5,8-12,20H,2-4,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8182 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.08021	SlogP: 3.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0398985	Sterimol/B1: 3.02875	Sterimol/B2: 3.25803	Sterimol/B3: 3.46711
Sterimol/B4: 7.27567	Sterimol/L: 16.1679

Surface and Volume Properties
Accessible surface: 532.848	Positive charged surface: 361.351	Negative charged surface: 160.426	Volume: 300.5
Hydrophobic surface: 459.566	Hydrophilic surface: 73.282

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.