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CHEMBRIDGE-ZINC01456337

MMsINC code: MMs00694174

Type: Ionized
Formula: C₂₅H₃₆N₂O₂+2

SMILES:

O(C)c1ccc(OC)cc1C[NH+]1CC[NH+](CC1)C1CCC(CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.987 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: 0.0867022	Sterimol/B1: 2.37791	Sterimol/B2: 4.30869	Sterimol/B3: 5.08145
Sterimol/B4: 8.9279	Sterimol/L: 20.574

Surface and Volume Properties
Accessible surface: 723.188	Positive charged surface: 579.419	Negative charged surface: 143.769	Volume: 428.125
Hydrophobic surface: 677.366	Hydrophilic surface: 45.822

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:

MMs00694173
CHEMBRIDGE-ZINC01456337