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MMsINC code: MMs02166939

Type: Ionized
Formula: C₂₁H₂₈N₅O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncc(cn2)CCC)cc1

InChI:

InChI=1/C21H27N5O2/c1-3-4-17-13-22-21(23-14-17)26-11-9-25(10-12-26)15-20(28)24-19-7-5-18(6-8-19)16(2)27/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7647 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -4.33884	SlogP: 0.97527	Reactive groups: 0

Topological Properties
Globularity: 0.027772	Sterimol/B1: 3.15515	Sterimol/B2: 3.40194	Sterimol/B3: 4.19721
Sterimol/B4: 5.73849	Sterimol/L: 24.1924

Surface and Volume Properties
Accessible surface: 720.44	Positive charged surface: 539.275	Negative charged surface: 181.164	Volume: 388.25
Hydrophobic surface: 558.66	Hydrophilic surface: 161.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02166938
MAYBRIDGE-ZINC04324829