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MMsINC code: MMs01151294

Type: Ionized
Formula: C₂₂H₃₁N₆O+

SMILES:

O=C(Nc1ccccc1C)N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)C)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5529 kcal/mol

Physical Properties
Molecular Weight: 395.531 g/mol	logS: -3.07073	SlogP: 1.67481	Reactive groups: 0

Topological Properties
Globularity: 0.123898	Sterimol/B1: 2.22387	Sterimol/B2: 3.90751	Sterimol/B3: 4.24781
Sterimol/B4: 11.0425	Sterimol/L: 16.7399

Surface and Volume Properties
Accessible surface: 681.958	Positive charged surface: 497.19	Negative charged surface: 184.768	Volume: 403.625
Hydrophobic surface: 564.808	Hydrophilic surface: 117.15

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:

MMs01151293
COMGENEX-ZINC04605319