MMsINC Database Search


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MMsINC code: MMs00620515

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C(NCC(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H17NO/c1-11(2)10-16-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.456 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -4.13964	SlogP: 3.2256	Reactive groups: 0

Topological Properties
Globularity: 0.0225621	Sterimol/B1: 2.39565	Sterimol/B2: 2.9356	Sterimol/B3: 3.64215
Sterimol/B4: 5.15202	Sterimol/L: 15.8195

Surface and Volume Properties
Accessible surface: 478.291	Positive charged surface: 282.382	Negative charged surface: 184.799	Volume: 241.625
Hydrophobic surface: 397.352	Hydrophilic surface: 80.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.