MMsINC Database Search


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MMsINC code: MMs00835283

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

OC(c1ccc(cc1)C)c1n(C)c(nc1)CC

InChI:

InChI=1/C14H18N2O/c1-4-13-15-9-12(16(13)3)14(17)11-7-5-10(2)6-8-11/h5-9,14,17H,4H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8185 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.24293	SlogP: 2.82729	Reactive groups: 0

Topological Properties
Globularity: 0.118042	Sterimol/B1: 3.31973	Sterimol/B2: 3.52623	Sterimol/B3: 4.27657
Sterimol/B4: 4.52264	Sterimol/L: 14.7983

Surface and Volume Properties
Accessible surface: 466.532	Positive charged surface: 319.292	Negative charged surface: 147.24	Volume: 245.125
Hydrophobic surface: 385.908	Hydrophilic surface: 80.624

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.