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MMsINC code: MMs00919660

Type: Neutral
Formula: C₂₅H₃₅NO₂

SMILES:

O1CCN(CC1)CC(C(O)(CCCC)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C25H35NO2/c1-3-5-15-25(27,23-13-11-21(4-2)12-14-23)24(22-9-7-6-8-10-22)20-26-16-18-28-19-17-26/h6-14,24,27H,3-5,15-20H2,1-2H3/t24-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.609 kcal/mol

Physical Properties
Molecular Weight: 381.56 g/mol	logS: -5.59776	SlogP: 5.05427	Reactive groups: 0

Topological Properties
Globularity: 0.171577	Sterimol/B1: 2.3668	Sterimol/B2: 3.93447	Sterimol/B3: 3.97623
Sterimol/B4: 11.2548	Sterimol/L: 13.4225

Surface and Volume Properties
Accessible surface: 681.733	Positive charged surface: 513.342	Negative charged surface: 168.391	Volume: 411.75
Hydrophobic surface: 610.032	Hydrophilic surface: 71.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00919661
CHEMDIV-ZINC03907552