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MMsINC code: MMs01701418

Type: Ionized
Formula: C₂₂H₃₂N₅O₂+

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncccc1C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C22H31N5O2/c1-25(2)13-7-12-24-22(28)18-8-6-11-23-21(18)27-16-14-26(15-17-27)19-9-4-5-10-20(19)29-3/h4-6,8-11H,7,12-17H2,1-3H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.034 kcal/mol

Physical Properties
Molecular Weight: 398.531 g/mol	logS: -2.50778	SlogP: 0.6812	Reactive groups: 0

Topological Properties
Globularity: 0.0334448	Sterimol/B1: 3.13079	Sterimol/B2: 3.68593	Sterimol/B3: 4.23706
Sterimol/B4: 10.1249	Sterimol/L: 19.0842

Surface and Volume Properties
Accessible surface: 721.67	Positive charged surface: 602.8	Negative charged surface: 118.87	Volume: 414
Hydrophobic surface: 600.379	Hydrophilic surface: 121.291

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

search links for this molecule:

Parent related molecule:

MMs01701417
ENAMINE-ZINC06831728