MMsINC Database Search


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MMsINC code: MMs02215988

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N(CC)c1ccccc1C)Nc1ccccc1

InChI:

InChI=1/C16H18N2O/c1-3-18(15-12-8-7-9-13(15)2)16(19)17-14-10-5-4-6-11-14/h4-12H,3H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5829 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.63374	SlogP: 4.05342	Reactive groups: 0

Topological Properties
Globularity: 0.168268	Sterimol/B1: 2.57059	Sterimol/B2: 3.4999	Sterimol/B3: 4.8985
Sterimol/B4: 6.6554	Sterimol/L: 14.3356

Surface and Volume Properties
Accessible surface: 492.421	Positive charged surface: 292	Negative charged surface: 200.421	Volume: 265.5
Hydrophobic surface: 447.841	Hydrophilic surface: 44.58

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.