MMsINC Database Search


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MMsINC code: MMs02140230

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCCc1ccccc1)c1ccccc1NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1784 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.15684	SlogP: 2.70077	Reactive groups: 0

Topological Properties
Globularity: 0.0454815	Sterimol/B1: 2.53608	Sterimol/B2: 3.6217	Sterimol/B3: 3.67133
Sterimol/B4: 7.54311	Sterimol/L: 16.1366

Surface and Volume Properties
Accessible surface: 521.011	Positive charged surface: 343.325	Negative charged surface: 177.686	Volume: 266.5
Hydrophobic surface: 473.5	Hydrophilic surface: 47.511

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.