MMsINC Database Search


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MMsINC code: MMs00274342

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

OCCCNC(c1ccccc1)c1ncccc1

InChI:

InChI=1/C15H18N2O/c18-12-6-11-17-15(13-7-2-1-3-8-13)14-9-4-5-10-16-14/h1-5,7-10,15,17-18H,6,11-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8479 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -1.78729	SlogP: 2.2385	Reactive groups: 0

Topological Properties
Globularity: 0.179241	Sterimol/B1: 2.53795	Sterimol/B2: 3.73688	Sterimol/B3: 3.98988
Sterimol/B4: 8.54228	Sterimol/L: 14.0073

Surface and Volume Properties
Accessible surface: 506.642	Positive charged surface: 355.594	Negative charged surface: 151.048	Volume: 254.875
Hydrophobic surface: 438.517	Hydrophilic surface: 68.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00274343
ASINEX-ZINC02522994