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MMsINC code: MMs02457572

Type: Ionized
Formula: C₂₂H₃₀N₄O₂+2

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCC[NH+](C)C)ccc2NCC[NH+](C)C

InChI:

InChI=1/C22H28N4O2/c1-25(2)13-11-23-17-9-10-18(24-12-14-26(3)4)20-19(17)21(27)15-7-5-6-8-16(15)22(20)28/h5-10,23-24H,11-14H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.69 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.22492	SlogP: -0.4252	Reactive groups: 0

Topological Properties
Globularity: 0.0197668	Sterimol/B1: 2.34621	Sterimol/B2: 3.78437	Sterimol/B3: 3.78489
Sterimol/B4: 9.97147	Sterimol/L: 19.3039

Surface and Volume Properties
Accessible surface: 704.205	Positive charged surface: 572.47	Negative charged surface: 131.735	Volume: 396
Hydrophobic surface: 525.385	Hydrophilic surface: 178.82

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

MMs02457571
NCID-ZINC05386086