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MMsINC code: MMs02442584

Type: Ionized
Formula: C₂₂H₃₀N₄O₂+2

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.168 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.61744	SlogP: 0.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0104401	Sterimol/B1: 2.09542	Sterimol/B2: 2.3839	Sterimol/B3: 2.38556
Sterimol/B4: 11.4493	Sterimol/L: 21.8015

Surface and Volume Properties
Accessible surface: 720.645	Positive charged surface: 544.881	Negative charged surface: 175.764	Volume: 394.5
Hydrophobic surface: 535.321	Hydrophilic surface: 185.324

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:

MMs02442583
NCID-ZINC05114770