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MMsINC code: MMs02247997

Type: Ionized
Formula: C₂₁H₃₆N₂O₂+2

SMILES:

O(C(=O)CC)C1(C(CCCC1C[NH+](C)C)C[NH+](C)C)c1ccccc1

InChI:

InChI=1/C21H34N2O2/c1-6-20(24)25-21(17-11-8-7-9-12-17)18(15-22(2)3)13-10-14-19(21)16-23(4)5/h7-9,11-12,18-19H,6,10,13-16H2,1-5H3/p+2/t18-,19+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.582 kcal/mol

Physical Properties
Molecular Weight: 348.531 g/mol	logS: -2.943	SlogP: 0.8519	Reactive groups: 1

Topological Properties
Globularity: 0.381317	Sterimol/B1: 2.0729	Sterimol/B2: 4.19751	Sterimol/B3: 6.80294
Sterimol/B4: 10.9614	Sterimol/L: 14.8763

Surface and Volume Properties
Accessible surface: 630.587	Positive charged surface: 518.17	Negative charged surface: 112.416	Volume: 388.875
Hydrophobic surface: 504.61	Hydrophilic surface: 125.977

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

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

search links for this molecule:

Parent related molecule:

MMs02247996
NCID-ZINC01593610