MMsINC Database Search


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MMsINC code: MMs00465799

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)NC(Cc1ccccc1)C

InChI:

InChI=1/C16H18N2O/c1-13(12-14-8-4-2-5-9-14)17-16(19)18-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H2,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5928 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.58477	SlogP: 3.43927	Reactive groups: 0

Topological Properties
Globularity: 0.136128	Sterimol/B1: 1.969	Sterimol/B2: 3.47224	Sterimol/B3: 4.04566
Sterimol/B4: 8.62747	Sterimol/L: 13.7494

Surface and Volume Properties
Accessible surface: 517.931	Positive charged surface: 309.092	Negative charged surface: 208.838	Volume: 266
Hydrophobic surface: 452.351	Hydrophilic surface: 65.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.