MMsINC Database Search


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MMsINC code: MMs02444544

Type: Ionized
Formula: C₂₄H₃₄N₄O₂+2

SMILES:

O=C1c2c(cccc2NCCC[NH+](C)C)C(=O)c2c1cccc2NCCC[NH+](C)C

InChI:

InChI=1/C24H32N4O2/c1-27(2)15-7-13-25-19-11-5-9-17-21(19)23(29)18-10-6-12-20(22(18)24(17)30)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)=91.8819 kcal/mol

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

Topological Properties
Globularity: 0.0116567	Sterimol/B1: 2.40311	Sterimol/B2: 4.15309	Sterimol/B3: 4.52368
Sterimol/B4: 7.58687	Sterimol/L: 24.0768

Surface and Volume Properties
Accessible surface: 763.981	Positive charged surface: 628.569	Negative charged surface: 135.412	Volume: 426.5
Hydrophobic surface: 583.06	Hydrophilic surface: 180.921

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:

MMs02444543
NCID-ZINC05140437