MMsINC Database Search


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MMsINC code: MMs00712337

Type: Neutral
Formula: C₁₈H₂₇NO

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCCC#N)C(C)(C)C

InChI:

InChI=1/C18H27NO/c1-17(2,3)14-11-13(9-7-8-10-19)12-15(16(14)20)18(4,5)6/h11-12,20H,7-9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0703 kcal/mol

Physical Properties
Molecular Weight: 273.42 g/mol	logS: -5.24473	SlogP: 4.83345	Reactive groups: 0

Topological Properties
Globularity: 0.157486	Sterimol/B1: 2.42962	Sterimol/B2: 3.25019	Sterimol/B3: 4.1859
Sterimol/B4: 9.76633	Sterimol/L: 13.2567

Surface and Volume Properties
Accessible surface: 551.905	Positive charged surface: 371.4	Negative charged surface: 180.504	Volume: 306.75
Hydrophobic surface: 357.126	Hydrophilic surface: 194.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.