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MMsINC code: MMs00727814

Type: Ionized
Formula: C₂₁H₂₃N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)N1CC[NH+](CC1)C)C

InChI:

InChI=1/C21H22N4O2/c1-23-11-13-25(14-12-23)20(26)16-9-7-15(8-10-16)19-17-5-3-4-6-18(17)21(27)24(2)22-19/h3-10H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.866 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -3.91584	SlogP: 0.4951	Reactive groups: 0

Topological Properties
Globularity: 0.0453231	Sterimol/B1: 2.13459	Sterimol/B2: 2.89311	Sterimol/B3: 4.60016
Sterimol/B4: 8.50646	Sterimol/L: 17.8738

Surface and Volume Properties
Accessible surface: 636.518	Positive charged surface: 471.088	Negative charged surface: 165.43	Volume: 359.375
Hydrophobic surface: 509.275	Hydrophilic surface: 127.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00727813
CHEMBRIDGE-ZINC02857715