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MMsINC code: MMs03359766

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O(C)c1cc2c(-n3c4c(C2=O)c(NCC[NH+](CC)CC)ccc4nc3)cc1

InChI:

InChI=1/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(26)15-12-14(27-3)6-9-18(15)25(20)13-23-17/h6-9,12-13,22H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.053 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.32452	SlogP: 1.9151	Reactive groups: 0

Topological Properties
Globularity: 0.0371975	Sterimol/B1: 1.98071	Sterimol/B2: 3.68859	Sterimol/B3: 5.41908
Sterimol/B4: 8.45161	Sterimol/L: 17.9506

Surface and Volume Properties
Accessible surface: 651.529	Positive charged surface: 467.304	Negative charged surface: 184.225	Volume: 364.25
Hydrophobic surface: 519.665	Hydrophilic surface: 131.864

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

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Parent related molecule:

MMs03359764
PUBCHEM-ZINC05723873