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MMsINC code: MMs03106339

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C1N(c2nc(ncc2N=C1CCc1ccccc1)NCC)C1CC1

InChI:

InChI=1/C19H21N5O/c1-2-20-19-21-12-16-17(23-19)24(14-9-10-14)18(25)15(22-16)11-8-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2052 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -4.28866	SlogP: 3.12267	Reactive groups: 0

Topological Properties
Globularity: 0.041047	Sterimol/B1: 2.50301	Sterimol/B2: 3.60786	Sterimol/B3: 3.6318
Sterimol/B4: 8.27177	Sterimol/L: 19.1268

Surface and Volume Properties
Accessible surface: 627.128	Positive charged surface: 446.019	Negative charged surface: 181.109	Volume: 331
Hydrophobic surface: 477.148	Hydrophilic surface: 149.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.