MMsINC Database Search


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MMsINC code: MMs02282226

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N(c1ccccc1)c1ccccc1)NC(C)C

InChI:

InChI=1/C16H18N2O/c1-13(2)17-16(19)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0998 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.80048	SlogP: 3.9427	Reactive groups: 0

Topological Properties
Globularity: 0.192649	Sterimol/B1: 2.63295	Sterimol/B2: 3.40079	Sterimol/B3: 4.58375
Sterimol/B4: 7.27961	Sterimol/L: 13.3513

Surface and Volume Properties
Accessible surface: 512.534	Positive charged surface: 302.991	Negative charged surface: 209.543	Volume: 266.375
Hydrophobic surface: 448.065	Hydrophilic surface: 64.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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.