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MMsINC code: MMs01325728

Type: Neutral
Formula: C₂₅H₃₅NO₂

SMILES:

O(CC(O)CN(CC)C1CCCCC1)c1ccc(cc1C)-c1ccc(cc1)C

InChI:

InChI=1/C25H35NO2/c1-4-26(23-8-6-5-7-9-23)17-24(27)18-28-25-15-14-22(16-20(25)3)21-12-10-19(2)11-13-21/h10-16,23-24,27H,4-9,17-18H2,1-3H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.755 kcal/mol

Physical Properties
Molecular Weight: 381.56 g/mol	logS: -5.98973	SlogP: 5.36474	Reactive groups: 0

Topological Properties
Globularity: 0.0293059	Sterimol/B1: 2.70935	Sterimol/B2: 2.80238	Sterimol/B3: 4.52754
Sterimol/B4: 7.862	Sterimol/L: 20.8495

Surface and Volume Properties
Accessible surface: 718.418	Positive charged surface: 485.89	Negative charged surface: 221.71	Volume: 411.625
Hydrophobic surface: 659.247	Hydrophilic surface: 59.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01325729
ENAMINE-ZINC03242599