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MMsINC code: MMs00938798

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C22H24N4O2/c1-25-11-13-26(14-12-25)22(27)20-15-23-21(19-6-4-3-5-18(19)20)24-16-7-9-17(28-2)10-8-16/h3-10,15H,11-14H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.432 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.04906	SlogP: 1.9575	Reactive groups: 0

Topological Properties
Globularity: 0.0665503	Sterimol/B1: 2.57194	Sterimol/B2: 3.91999	Sterimol/B3: 6.052
Sterimol/B4: 7.15127	Sterimol/L: 19.8575

Surface and Volume Properties
Accessible surface: 657.601	Positive charged surface: 488.753	Negative charged surface: 161.58	Volume: 377.5
Hydrophobic surface: 552.035	Hydrophilic surface: 105.566

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

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Parent related molecule:

MMs00938797
CHEMDIV-ZINC04597605