MMsINC Database Search


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MMsINC code: MMs02444542

Type: Ionized
Formula: C₂₄H₃₄N₄O₂+2

SMILES:

O=C1c2c(cccc2NCCC[NH+](C)C)C(=O)c2c1c(NCCC[NH+](C)C)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3113 kcal/mol

Physical Properties
Molecular Weight: 410.562 g/mol	logS: -3.62846	SlogP: 0.355	Reactive groups: 0

Topological Properties
Globularity: 0.0289767	Sterimol/B1: 2.38505	Sterimol/B2: 2.68396	Sterimol/B3: 4.45647
Sterimol/B4: 12.3293	Sterimol/L: 16.1531

Surface and Volume Properties
Accessible surface: 770.369	Positive charged surface: 632.674	Negative charged surface: 137.695	Volume: 434.625
Hydrophobic surface: 585.028	Hydrophilic surface: 185.341

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:

MMs02444541
NCID-ZINC05140436