MMsINC Database Search


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MMsINC code: MMs00081628

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(NC1CC1)CCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5013 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.51845	SlogP: 2.76917	Reactive groups: 0

Topological Properties
Globularity: 0.0508248	Sterimol/B1: 2.52513	Sterimol/B2: 3.15344	Sterimol/B3: 3.3958
Sterimol/B4: 6.82854	Sterimol/L: 15.8879

Surface and Volume Properties
Accessible surface: 516.851	Positive charged surface: 332.642	Negative charged surface: 179.49	Volume: 253.875
Hydrophobic surface: 378.378	Hydrophilic surface: 138.473

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.