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CHEMDIV-ZINC04881567

MMsINC code: MMs00960416

Type: Ionized
Formula: C₂₄H₃₄N₅O₂+

SMILES:

O=C(N1CC[NH+](CC1)C)CCC(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1

InChI:

InChI=1/C24H33N5O2/c1-18-16-22(28-10-4-3-5-11-28)26-21-7-6-19(17-20(18)21)25-23(30)8-9-24(31)29-14-12-27(2)13-15-29/h6-7,16-17H,3-5,8-15H2,1-2H3,(H,25,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1851 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.569 g/mol	logS: -3.49501	SlogP: 1.60912	Reactive groups: 0

Topological Properties
Globularity: 0.0136544	Sterimol/B1: 2.36579	Sterimol/B2: 3.22485	Sterimol/B3: 3.4175
Sterimol/B4: 7.59218	Sterimol/L: 24.1577

Surface and Volume Properties
Accessible surface: 761.028	Positive charged surface: 605.784	Negative charged surface: 149.888	Volume: 432.5
Hydrophobic surface: 608.815	Hydrophilic surface: 152.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00960415
CHEMDIV-ZINC04881567