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MMsINC code: MMs01028715

Type: Ionized
Formula: C₂₀H₂₇N₄O₂+

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(cc1)C(C)C)C=1CC[NH+](CC=1)C

InChI:

InChI=1/C20H26N4O2/c1-14(2)15-4-6-17(7-5-15)21-18(25)8-9-19-22-20(23-26-19)16-10-12-24(3)13-11-16/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1155 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.14086	SlogP: 2.06607	Reactive groups: 0

Topological Properties
Globularity: 0.0280398	Sterimol/B1: 2.16057	Sterimol/B2: 3.06726	Sterimol/B3: 4.34914
Sterimol/B4: 5.53043	Sterimol/L: 23.3978

Surface and Volume Properties
Accessible surface: 685.466	Positive charged surface: 497.265	Negative charged surface: 188.201	Volume: 363.5
Hydrophobic surface: 492.234	Hydrophilic surface: 193.232

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:

MMs01028714
CHEMDIV-ZINC06800217