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CHEMBLOCK-ZINC04576598

MMsINC code: MMs00558436

Type: Ionized
Formula: C₂₄H₂₈N₅O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cnn(c1NC(=O)c1ccccc1C)-c1ccccc1

InChI:

InChI=1/C24H27N5O2/c1-3-27-13-15-28(16-14-27)24(31)21-17-25-29(19-10-5-4-6-11-19)22(21)26-23(30)20-12-8-7-9-18(20)2/h4-12,17H,3,13-16H2,1-2H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.294 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -4.68365	SlogP: 1.79362	Reactive groups: 0

Topological Properties
Globularity: 0.178132	Sterimol/B1: 2.92942	Sterimol/B2: 5.84543	Sterimol/B3: 6.11776
Sterimol/B4: 7.49143	Sterimol/L: 16.4655

Surface and Volume Properties
Accessible surface: 692.016	Positive charged surface: 445.403	Negative charged surface: 246.613	Volume: 420
Hydrophobic surface: 598.847	Hydrophilic surface: 93.169

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:

MMs00558435
CHEMBLOCK-ZINC04576598