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CHEMDIV-ZINC04177163

MMsINC code: MMs00930903

Type: Ionized
Formula: C₂₅H₃₅N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)CCN(C(=O)C1CCC[NH+](C1)Cc1ccccc1C)C

InChI:

InChI=1/C25H34N2O3/c1-19-8-5-6-9-21(19)17-27-14-7-10-22(18-27)25(28)26(2)15-13-20-11-12-23(29-3)24(16-20)30-4/h5-6,8-9,11-12,16,22H,7,10,13-15,17-18H2,1-4H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.477 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.566 g/mol	logS: -4.01143	SlogP: 2.77459	Reactive groups: 0

Topological Properties
Globularity: 0.0613581	Sterimol/B1: 2.43894	Sterimol/B2: 4.21857	Sterimol/B3: 5.12643
Sterimol/B4: 6.89922	Sterimol/L: 22.7268

Surface and Volume Properties
Accessible surface: 755.266	Positive charged surface: 579.25	Negative charged surface: 176.016	Volume: 436.5
Hydrophobic surface: 706.378	Hydrophilic surface: 48.888

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

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:

MMs00930902
CHEMDIV-ZINC04177163