MMsINC Database Search


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MMsINC code: MMs01691511

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NC(C)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2O/c1-10(2)16-14(17)8-7-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1465 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.41872	SlogP: 2.62507	Reactive groups: 0

Topological Properties
Globularity: 0.053236	Sterimol/B1: 2.87448	Sterimol/B2: 3.33236	Sterimol/B3: 3.85623
Sterimol/B4: 6.05764	Sterimol/L: 15.2472

Surface and Volume Properties
Accessible surface: 492.469	Positive charged surface: 320.969	Negative charged surface: 166.367	Volume: 242.5
Hydrophobic surface: 361.109	Hydrophilic surface: 131.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.