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MMsINC code: MMs02288690

Type: Ionized
Formula: C₂₁H₂₅N₆O+

SMILES:

Oc1ccc(Nc2c3c4nnn(c4ccc3ncc2)C)cc1C[NH+](CC)CC

InChI:

InChI=1/C21H24N6O/c1-4-27(5-2)13-14-12-15(6-9-19(14)28)23-17-10-11-22-16-7-8-18-21(20(16)17)24-25-26(18)3/h6-12,28H,4-5,13H2,1-3H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7069 kcal/mol

Physical Properties
Molecular Weight: 377.472 g/mol	logS: -3.39906	SlogP: 3.016	Reactive groups: 0

Topological Properties
Globularity: 0.121391	Sterimol/B1: 4.19196	Sterimol/B2: 4.34021	Sterimol/B3: 5.35896
Sterimol/B4: 5.87141	Sterimol/L: 18.1238

Surface and Volume Properties
Accessible surface: 659.023	Positive charged surface: 461.199	Negative charged surface: 192.41	Volume: 375.25
Hydrophobic surface: 499.409	Hydrophilic surface: 159.614

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02288689
NCID-ZINC01648559