MMsINC Database Search


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MMsINC code: MMs00091275

Type: Neutral
Formula: C₁₈H₂₉NO

SMILES:

OC(CCC)(CCN1CCCCCC1)c1ccccc1

InChI:

InChI=1/C18H29NO/c1-2-12-18(20,17-10-6-5-7-11-17)13-16-19-14-8-3-4-9-15-19/h5-7,10-11,20H,2-4,8-9,12-16H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.508 kcal/mol

Physical Properties
Molecular Weight: 275.436 g/mol	logS: -3.25568	SlogP: 4.2519	Reactive groups: 0

Topological Properties
Globularity: 0.0965197	Sterimol/B1: 2.27231	Sterimol/B2: 2.79537	Sterimol/B3: 4.56138
Sterimol/B4: 8.22564	Sterimol/L: 14.6833

Surface and Volume Properties
Accessible surface: 547.059	Positive charged surface: 403.954	Negative charged surface: 143.105	Volume: 306.875
Hydrophobic surface: 496.109	Hydrophilic surface: 50.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00091276
ASINEX-ZINC00201388