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MMsINC code: MMs01144935

Type: Ionized
Formula: C₂₂H₃₁N₆O+

SMILES:

O=C(NCC)N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)-c2ccccc2)CC1

InChI:

InChI=1/C22H30N6O/c1-3-23-22(29)28-11-10-19-18(16-28)21(27-14-12-26(4-2)13-15-27)25-20(24-19)17-8-6-5-7-9-17/h5-9H,3-4,10-16H2,1-2H3,(H,23,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3172 kcal/mol

Physical Properties
Molecular Weight: 395.531 g/mol	logS: -4.10698	SlogP: 1.22237	Reactive groups: 0

Topological Properties
Globularity: 0.0525874	Sterimol/B1: 3.48485	Sterimol/B2: 3.58694	Sterimol/B3: 4.18193
Sterimol/B4: 9.3581	Sterimol/L: 18.1231

Surface and Volume Properties
Accessible surface: 698.087	Positive charged surface: 520.85	Negative charged surface: 171.556	Volume: 404
Hydrophobic surface: 563.973	Hydrophilic surface: 134.114

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:

MMs01144934
COMGENEX-ZINC04526717