MMsINC Database Search


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MMsINC code: MMs00611251

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C(NCC(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H17NO/c1-11(2)10-16-15(17)14-9-5-7-12-6-3-4-8-13(12)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)=57.1482 kcal/mol

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

Topological Properties
Globularity: 0.0251613	Sterimol/B1: 2.419	Sterimol/B2: 3.58066	Sterimol/B3: 4.06547
Sterimol/B4: 5.69963	Sterimol/L: 14.8466

Surface and Volume Properties
Accessible surface: 466.511	Positive charged surface: 280.088	Negative charged surface: 174.755	Volume: 240.125
Hydrophobic surface: 394.012	Hydrophilic surface: 72.499

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.