MMsINC Database Search


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MMsINC code: MMs02195567

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(C)c1cc2c(nc(cc2NCCc2ccccc2)C)cc1

InChI:

InChI=1/C19H20N2O/c1-14-12-19(20-11-10-15-6-4-3-5-7-15)17-13-16(22-2)8-9-18(17)21-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4092 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.96302	SlogP: 4.20639	Reactive groups: 0

Topological Properties
Globularity: 0.0433417	Sterimol/B1: 2.08658	Sterimol/B2: 3.61609	Sterimol/B3: 3.61934
Sterimol/B4: 9.65326	Sterimol/L: 16.9253

Surface and Volume Properties
Accessible surface: 576.641	Positive charged surface: 374.19	Negative charged surface: 196.858	Volume: 304.375
Hydrophobic surface: 538.224	Hydrophilic surface: 38.417

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.