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PUBCHEM-ZINC03025435

MMsINC code: MMs02981953

Type: Ionized
Formula: C₂₄H₃₁N₄O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C

InChI:

InChI=1/C24H30N4O2/c1-3-19-5-8-21(9-6-19)28-18(2)26-22-17-20(7-10-23(22)28)24(29)25-11-4-12-27-13-15-30-16-14-27/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7179 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -5.01676	SlogP: 1.93129	Reactive groups: 0

Topological Properties
Globularity: 0.0374723	Sterimol/B1: 2.21459	Sterimol/B2: 3.49597	Sterimol/B3: 4.77039
Sterimol/B4: 9.12371	Sterimol/L: 21.922

Surface and Volume Properties
Accessible surface: 750.772	Positive charged surface: 544.87	Negative charged surface: 205.902	Volume: 418.375
Hydrophobic surface: 619.961	Hydrophilic surface: 130.811

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:

MMs02981952
PUBCHEM-ZINC03025435