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CHEMDIV-ZINC04951906

MMsINC code: MMs00972401

Type: Ionized
Formula: C₂₂H₃₁N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)C)CN1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H30N6O2/c1-16(2)13-28-18(23-20-19(28)21(29)24-22(30)25(20)3)15-27-11-9-26(10-12-27)14-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,24,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9944 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.53 g/mol	logS: -3.01858	SlogP: 1.5386	Reactive groups: 0

Topological Properties
Globularity: 0.163988	Sterimol/B1: 2.16601	Sterimol/B2: 3.74238	Sterimol/B3: 6.094
Sterimol/B4: 10.3839	Sterimol/L: 16.1988

Surface and Volume Properties
Accessible surface: 709.808	Positive charged surface: 526.922	Negative charged surface: 182.886	Volume: 414.5
Hydrophobic surface: 522.359	Hydrophilic surface: 187.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00972400
CHEMDIV-ZINC04951906