MMsINC Database Search


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MMsINC code: MMs00094744

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

OC(c1ccccc1)c1n(C)c(nc1)CCC

InChI:

InChI=1/C14H18N2O/c1-3-7-13-15-10-12(16(13)2)14(17)11-8-5-4-6-9-11/h4-6,8-10,14,17H,3,7H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0932 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.28423	SlogP: 2.90897	Reactive groups: 0

Topological Properties
Globularity: 0.0977116	Sterimol/B1: 2.95609	Sterimol/B2: 3.94632	Sterimol/B3: 4.24942
Sterimol/B4: 4.61514	Sterimol/L: 14.6139

Surface and Volume Properties
Accessible surface: 463.817	Positive charged surface: 317.007	Negative charged surface: 146.81	Volume: 245.25
Hydrophobic surface: 382.821	Hydrophilic surface: 80.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.