MMsINC Database Search


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MMsINC code: MMs02819423

Type: Neutral
Formula: C₂₄H₂₇NO

SMILES:

O1c2c(C=CC1(CCC=C(C)C)C)c1n(c3c(c1cc2C)cccc3)C

InChI:

InChI=1/C24H27NO/c1-16(2)9-8-13-24(4)14-12-19-22-20(15-17(3)23(19)26-24)18-10-6-7-11-21(18)25(22)5/h6-7,9-12,14-15H,8,13H2,1-5H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.155 kcal/mol

Physical Properties
Molecular Weight: 345.486 g/mol	logS: -6.44937	SlogP: 6.90982	Reactive groups: 0

Topological Properties
Globularity: 0.131428	Sterimol/B1: 2.13224	Sterimol/B2: 2.40708	Sterimol/B3: 7.0626
Sterimol/B4: 7.13247	Sterimol/L: 17.3026

Surface and Volume Properties
Accessible surface: 638.368	Positive charged surface: 395.417	Negative charged surface: 230.496	Volume: 369.75
Hydrophobic surface: 597.478	Hydrophilic surface: 40.89

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.