MMsINC Database Search


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MMsINC code: MMs02633583

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O(C(n1c2CCCCc2cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H21NO/c1-13-7-9-16(10-8-13)19-14(2)18-12-11-15-5-3-4-6-17(15)18/h7-12,14H,3-6H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2601 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.3375	SlogP: 4.36826	Reactive groups: 0

Topological Properties
Globularity: 0.0732609	Sterimol/B1: 2.80907	Sterimol/B2: 3.45179	Sterimol/B3: 4.89293
Sterimol/B4: 5.50695	Sterimol/L: 15.7098

Surface and Volume Properties
Accessible surface: 514.235	Positive charged surface: 346.783	Negative charged surface: 167.453	Volume: 275
Hydrophobic surface: 472.41	Hydrophilic surface: 41.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.