MMsINC Database Search


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MMsINC code: MMs00611079

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NCCC(C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H23NO/c1-11(2)9-10-16-15(17)14-7-5-13(6-8-14)12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4775 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -4.59479	SlogP: 3.5859	Reactive groups: 0

Topological Properties
Globularity: 0.0417156	Sterimol/B1: 2.76825	Sterimol/B2: 3.85245	Sterimol/B3: 4.22158
Sterimol/B4: 4.45303	Sterimol/L: 16.5488

Surface and Volume Properties
Accessible surface: 518.389	Positive charged surface: 352.692	Negative charged surface: 165.697	Volume: 263.25
Hydrophobic surface: 395.16	Hydrophilic surface: 123.229

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.