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MMsINC code: MMs00642592

Type: Neutral
Formula: C₂₇H₂₇NO₂

SMILES:

O1c2c(cccc2)C(C(CN2CCOCC2)=C1c1ccccc1)c1ccccc1C

InChI:

InChI=1/C27H27NO2/c1-20-9-5-6-12-22(20)26-23-13-7-8-14-25(23)30-27(21-10-3-2-4-11-21)24(26)19-28-15-17-29-18-16-28/h2-14,26H,15-19H2,1H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.621 kcal/mol

Physical Properties
Molecular Weight: 397.518 g/mol	logS: -6.59395	SlogP: 5.26282	Reactive groups: 0

Topological Properties
Globularity: 0.412581	Sterimol/B1: 3.00601	Sterimol/B2: 4.51076	Sterimol/B3: 5.7006
Sterimol/B4: 8.74275	Sterimol/L: 12.9304

Surface and Volume Properties
Accessible surface: 643.859	Positive charged surface: 418.61	Negative charged surface: 225.249	Volume: 405.5
Hydrophobic surface: 628.22	Hydrophilic surface: 15.639

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

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Ions/Tautomers related molecules

MMs00642593
CHEMBRIDGE-ZINC00729705