MMsINC Database Search


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MMsINC code: MMs01056037

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

OC(=O)c1[nH]c2c(ccc(c2)C)c1CNCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2203 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.84089	SlogP: 3.77319	Reactive groups: 0

Topological Properties
Globularity: 0.0270359	Sterimol/B1: 2.50112	Sterimol/B2: 2.79357	Sterimol/B3: 3.51204
Sterimol/B4: 8.88658	Sterimol/L: 17.7434

Surface and Volume Properties
Accessible surface: 595.295	Positive charged surface: 361.932	Negative charged surface: 229.438	Volume: 310.75
Hydrophobic surface: 460.674	Hydrophilic surface: 134.621

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.