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MMsINC code: MMs02844394

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

Oc1cc2c([nH]cc2CC2CCNCC2)cc1

InChI:

InChI=1/C14H18N2O/c17-12-1-2-14-13(8-12)11(9-16-14)7-10-3-5-15-6-4-10/h1-2,8-10,15-17H,3-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6628 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -1.74351	SlogP: 2.41557	Reactive groups: 0

Topological Properties
Globularity: 0.111445	Sterimol/B1: 3.39885	Sterimol/B2: 3.56934	Sterimol/B3: 3.82351
Sterimol/B4: 5.9649	Sterimol/L: 12.9178

Surface and Volume Properties
Accessible surface: 450.501	Positive charged surface: 333.414	Negative charged surface: 114.32	Volume: 235.625
Hydrophobic surface: 320.452	Hydrophilic surface: 130.049

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02844395
PUBCHEM-ZINC02002606