MMsINC Database Search


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MMsINC code: MMs02220729

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C1Nc2c(C3C1CCC3)ccc1CCCNc12

InChI:

InChI=1/C15H18N2O/c18-15-12-5-1-4-10(12)11-7-6-9-3-2-8-16-13(9)14(11)17-15/h6-7,10,12,16H,1-5,8H2,(H,17,18)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5918 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.96503	SlogP: 2.88047	Reactive groups: 0

Topological Properties
Globularity: 0.0689966	Sterimol/B1: 2.44425	Sterimol/B2: 3.13472	Sterimol/B3: 3.53178
Sterimol/B4: 6.68775	Sterimol/L: 13.1247

Surface and Volume Properties
Accessible surface: 446.129	Positive charged surface: 332.257	Negative charged surface: 113.872	Volume: 240.125
Hydrophobic surface: 360.585	Hydrophilic surface: 85.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.