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MMsINC code: MMs01036869

Type: Ionized
Formula: C₁₉H₂₆FN₄O+

SMILES:

Fc1cc2c3N=CN(CCC[NH+](CCC)CCC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C19H25FN4O/c1-3-8-23(9-4-2)10-5-11-24-13-21-17-15-12-14(20)6-7-16(15)22-18(17)19(24)25/h6-7,12-13,22H,3-5,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2424 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -3.85277	SlogP: 2.5176	Reactive groups: 0

Topological Properties
Globularity: 0.0627246	Sterimol/B1: 2.40505	Sterimol/B2: 2.85256	Sterimol/B3: 4.7826
Sterimol/B4: 8.54773	Sterimol/L: 18.2609

Surface and Volume Properties
Accessible surface: 651.243	Positive charged surface: 441.27	Negative charged surface: 203.717	Volume: 348.125
Hydrophobic surface: 494.286	Hydrophilic surface: 156.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01036868
CHEMDIV-ZINC06809334