MMsINC Database Search


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MMsINC code: MMs02457519

Type: Ionized
Formula: C₂₄H₃₄N₄O₂+2

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCC[NH+](C)C)ccc2NCCC[NH+](C)C

InChI:

InChI=1/C24H32N4O2/c1-27(2)15-7-13-25-19-11-12-20(26-14-8-16-28(3)4)22-21(19)23(29)17-9-5-6-10-18(17)24(22)30/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)=90.0356 kcal/mol

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

Topological Properties
Globularity: 0.0167065	Sterimol/B1: 2.36171	Sterimol/B2: 3.96141	Sterimol/B3: 4.11887
Sterimol/B4: 9.51237	Sterimol/L: 21.7077

Surface and Volume Properties
Accessible surface: 765.299	Positive charged surface: 629.358	Negative charged surface: 135.941	Volume: 426.5
Hydrophobic surface: 584.007	Hydrophilic surface: 181.292

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

search links for this molecule:

Parent related molecule:

MMs02457518
NCID-ZINC05385940