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MMsINC code: MMs00994329

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O1CCN(CC1)CCCN1CC(=O)C(c2[nH]c3cc(ccc3n2)C)=C1N

InChI:

InChI=1/C19H25N5O2/c1-13-3-4-14-15(11-13)22-19(21-14)17-16(25)12-24(18(17)20)6-2-5-23-7-9-26-10-8-23/h3-4,11H,2,5-10,12,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7324 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -3.18138	SlogP: 1.10562	Reactive groups: 1

Topological Properties
Globularity: 0.0541467	Sterimol/B1: 3.54135	Sterimol/B2: 3.60198	Sterimol/B3: 4.7823
Sterimol/B4: 5.71582	Sterimol/L: 20.1624

Surface and Volume Properties
Accessible surface: 642.25	Positive charged surface: 490.874	Negative charged surface: 151.376	Volume: 349
Hydrophobic surface: 495.036	Hydrophilic surface: 147.214

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00994330
CHEMDIV-ZINC05182866