MMsINC Database Search


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MMsINC code: MMs01296103

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1ccccc1C)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1644 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.61405	SlogP: 3.52722	Reactive groups: 1

Topological Properties
Globularity: 0.0912715	Sterimol/B1: 2.29718	Sterimol/B2: 3.905	Sterimol/B3: 3.97932
Sterimol/B4: 6.09837	Sterimol/L: 15.9708

Surface and Volume Properties
Accessible surface: 530.087	Positive charged surface: 319.395	Negative charged surface: 210.692	Volume: 265.5
Hydrophobic surface: 455.71	Hydrophilic surface: 74.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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.