MMsINC Database Search


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MMsINC code: MMs00093671

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(CN1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O/c18-15(11-17-8-4-1-5-9-17)13-10-16-14-7-3-2-6-12(13)14/h2-3,6-7,10,16H,1,4-5,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.799 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.63173	SlogP: 2.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0361456	Sterimol/B1: 2.52103	Sterimol/B2: 2.9188	Sterimol/B3: 3.52132
Sterimol/B4: 6.12514	Sterimol/L: 15.1551

Surface and Volume Properties
Accessible surface: 478.946	Positive charged surface: 323.806	Negative charged surface: 149.296	Volume: 248
Hydrophobic surface: 411.618	Hydrophilic surface: 67.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00093672
ASINEX-ZINC00217289