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CHEMBRIDGE-ZINC01201261

MMsINC code: MMs00686740

Type: Ionized
Formula: C₂₅H₃₆N₂O₂+2

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CC[NH+](CC1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C25H34N2O2/c1-28-24-13-10-22(25(18-24)29-2)19-26-14-16-27(17-15-26)23-11-8-21(9-12-23)20-6-4-3-5-7-20/h3-7,10,13,18,21,23H,8-9,11-12,14-17,19H2,1-2H3/p+2/t21-,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.471 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.575 g/mol	logS: -4.32834	SlogP: 1.98	Reactive groups: 0

Topological Properties
Globularity: 0.0827162	Sterimol/B1: 2.19224	Sterimol/B2: 2.9373	Sterimol/B3: 6.52899
Sterimol/B4: 7.5458	Sterimol/L: 21.8836

Surface and Volume Properties
Accessible surface: 727.047	Positive charged surface: 579.677	Negative charged surface: 147.371	Volume: 427.75
Hydrophobic surface: 682.136	Hydrophilic surface: 44.911

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00686739
CHEMBRIDGE-ZINC01201261