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MMsINC code: MMs02442581

Type: Ionized
Formula: C₂₄H₃₄N₄O₂+2

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCC[NH2+]CCC)ccc2NCC[NH2+]CCC

InChI:

InChI=1/C24H32N4O2/c1-3-11-25-13-15-27-19-9-10-20(28-16-14-26-12-4-2)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,25-28H,3-4,11-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.641 kcal/mol

Physical Properties
Molecular Weight: 410.562 g/mol	logS: -4.02098	SlogP: 1.2326	Reactive groups: 0

Topological Properties
Globularity: 0.00875055	Sterimol/B1: 2.37962	Sterimol/B2: 2.38775	Sterimol/B3: 2.4204
Sterimol/B4: 11.1652	Sterimol/L: 23.7888

Surface and Volume Properties
Accessible surface: 786.618	Positive charged surface: 598.725	Negative charged surface: 187.894	Volume: 427.875
Hydrophobic surface: 607.326	Hydrophilic surface: 179.292

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

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Parent related molecule:

MMs02442580
NCID-ZINC05114696