MMsINC Database Search


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MMsINC code: MMs03262815

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(CN(C)C)c1c2c([nH]c1)cc(cc2)C

InChI:

InChI=1/C13H16N2O/c1-9-4-5-10-11(7-14-12(10)6-9)13(16)8-15(2)3/h4-7,14H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6117 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.3515	SlogP: 2.22062	Reactive groups: 0

Topological Properties
Globularity: 0.0276037	Sterimol/B1: 2.91512	Sterimol/B2: 3.17211	Sterimol/B3: 3.35912
Sterimol/B4: 4.97573	Sterimol/L: 14.7641

Surface and Volume Properties
Accessible surface: 455.041	Positive charged surface: 318.035	Negative charged surface: 131.993	Volume: 226.125
Hydrophobic surface: 382.171	Hydrophilic surface: 72.87

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.