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CHEMDIV-ZINC04572072

MMsINC code: MMs00938167

Type: Ionized
Formula: C₂₃H₃₃N₄O+

SMILES:

O=C(Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1)C1CCCCC1

InChI:

InChI=1/C23H32N4O/c1-3-26-11-13-27(14-12-26)22-15-17(2)20-16-19(9-10-21(20)25-22)24-23(28)18-7-5-4-6-8-18/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4541 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.544 g/mol	logS: -5.09217	SlogP: 2.78682	Reactive groups: 0

Topological Properties
Globularity: 0.038717	Sterimol/B1: 2.24365	Sterimol/B2: 2.87587	Sterimol/B3: 5.41383
Sterimol/B4: 6.65696	Sterimol/L: 21.555

Surface and Volume Properties
Accessible surface: 700.776	Positive charged surface: 544.181	Negative charged surface: 151.404	Volume: 397.5
Hydrophobic surface: 591.548	Hydrophilic surface: 109.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00938166
CHEMDIV-ZINC04572072