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MMsINC code: MMs01374775

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)C(NCc1ccccc1)C

InChI:

InChI=1/C16H18N2O/c1-13(17-12-14-8-4-2-5-9-14)16(19)18-15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4014 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.44902	SlogP: 3.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0689552	Sterimol/B1: 2.11158	Sterimol/B2: 2.64262	Sterimol/B3: 4.30855
Sterimol/B4: 6.35331	Sterimol/L: 16.3729

Surface and Volume Properties
Accessible surface: 526.347	Positive charged surface: 310.026	Negative charged surface: 216.321	Volume: 265.75
Hydrophobic surface: 456.325	Hydrophilic surface: 70.022

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

MMs01374776
ENAMINE-ZINC03328150