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MMsINC code: MMs00558638

Type: Ionized
Formula: C₂₀H₂₉N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)C

InChI:

InChI=1/C20H28N4O2/c1-13-15-8-6-7-9-16(15)18(26)24(22-13)12-17(25)21-14-10-19(2,3)23-20(4,5)11-14/h6-9,14,23H,10-12H2,1-5H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9796 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -3.86916	SlogP: 1.2656	Reactive groups: 0

Topological Properties
Globularity: 0.0755334	Sterimol/B1: 2.35605	Sterimol/B2: 3.86914	Sterimol/B3: 4.20182
Sterimol/B4: 7.5375	Sterimol/L: 17.1276

Surface and Volume Properties
Accessible surface: 643.132	Positive charged surface: 438.695	Negative charged surface: 204.437	Volume: 364.875
Hydrophobic surface: 475.69	Hydrophilic surface: 167.442

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

search links for this molecule:

Parent related molecule:

MMs00558637
CHEMBLOCK-ZINC04577376