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MMsINC code: MMs01567220

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(N\N=C\c1n(ccc1)C)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H25N5O/c1-22-9-5-8-18(22)14-20-21-19(25)16-24-12-10-23(11-13-24)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,21,25)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.086 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -1.97292	SlogP: 1.9186	Reactive groups: 0

Topological Properties
Globularity: 0.0398862	Sterimol/B1: 2.77442	Sterimol/B2: 4.60733	Sterimol/B3: 4.71087
Sterimol/B4: 5.75287	Sterimol/L: 19.4854

Surface and Volume Properties
Accessible surface: 654.161	Positive charged surface: 471.355	Negative charged surface: 182.807	Volume: 344.75
Hydrophobic surface: 545.279	Hydrophilic surface: 108.882

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

MMs01567221
ENAMINE-ZINC04936457