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MMsINC code: MMs00913845

Type: Neutral
Formula: C₂₅H₂₉NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H29NO2/c1-18-12-13-21(16-19(18)2)28-15-14-26-17-23(22-10-6-7-11-24(22)26)25(27)20-8-4-3-5-9-20/h6-7,10-13,16-17,20H,3-5,8-9,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.12 kcal/mol

Physical Properties
Molecular Weight: 375.512 g/mol	logS: -6.52078	SlogP: 6.36654	Reactive groups: 0

Topological Properties
Globularity: 0.0694803	Sterimol/B1: 2.48385	Sterimol/B2: 4.11232	Sterimol/B3: 5.62968
Sterimol/B4: 8.89842	Sterimol/L: 18.4978

Surface and Volume Properties
Accessible surface: 697.685	Positive charged surface: 448.169	Negative charged surface: 243.253	Volume: 393.875
Hydrophobic surface: 660.644	Hydrophilic surface: 37.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00913846
CHEMDIV-ZINC03648867