MMsINC Database Search


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MMsINC code: MMs00869303

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NCCC)c1cc2c([nH]c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0895 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.82375	SlogP: 2.92454	Reactive groups: 0

Topological Properties
Globularity: 0.0128357	Sterimol/B1: 2.3759	Sterimol/B2: 2.51279	Sterimol/B3: 3.95748
Sterimol/B4: 4.7755	Sterimol/L: 16.5429

Surface and Volume Properties
Accessible surface: 493.153	Positive charged surface: 318.042	Negative charged surface: 168.853	Volume: 241.375
Hydrophobic surface: 398.484	Hydrophilic surface: 94.669

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