MMsINC Database Search


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MMsINC code: MMs02480686

Type: Ionized
Formula: C₂₄H₃₀N₄O₂+2

SMILES:

O=C1N(CC[NH+](C)C)C(=O)c2c3c1c1c(cccc1)c(NCC[NH+](C)C)c3ccc2

InChI:

InChI=1/C24H28N4O2/c1-26(2)13-12-25-22-17-9-6-5-8-16(17)21-20-18(22)10-7-11-19(20)23(29)28(24(21)30)15-14-27(3)4/h5-11,25H,12-15H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.636 kcal/mol

Physical Properties
Molecular Weight: 406.53 g/mol	logS: -5.23395	SlogP: 0.2899	Reactive groups: 0

Topological Properties
Globularity: 0.0651258	Sterimol/B1: 2.54356	Sterimol/B2: 4.38165	Sterimol/B3: 5.36453
Sterimol/B4: 8.11387	Sterimol/L: 19.4634

Surface and Volume Properties
Accessible surface: 705.78	Positive charged surface: 540.859	Negative charged surface: 145.075	Volume: 414.125
Hydrophobic surface: 521.943	Hydrophilic surface: 183.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02480685
NCID-ZINC05615875