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MMsINC code: MMs01360575

Type: Ionized
Formula: C₂₁H₂₃N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CC[NH+](CC1)C)Cc1ccccc1

InChI:

InChI=1/C21H22N4O2/c1-23-11-13-24(14-12-23)21(27)19-17-9-5-6-10-18(17)20(26)25(22-19)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.271 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -3.94228	SlogP: 0.67	Reactive groups: 0

Topological Properties
Globularity: 0.10773	Sterimol/B1: 3.24431	Sterimol/B2: 4.49955	Sterimol/B3: 4.94733
Sterimol/B4: 7.95004	Sterimol/L: 16.642

Surface and Volume Properties
Accessible surface: 630.05	Positive charged surface: 436.152	Negative charged surface: 193.898	Volume: 360.25
Hydrophobic surface: 514.136	Hydrophilic surface: 115.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01360574
ENAMINE-ZINC03304988