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MMsINC code: MMs01036810

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCN1CCCCC1C

InChI:

InChI=1/C19H24N4O/c1-14-7-4-5-10-22(14)11-6-12-23-13-20-17-15-8-2-3-9-16(15)21-18(17)19(23)24/h2-3,8-9,13-14,21H,4-7,10-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1342 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.60558	SlogP: 3.548	Reactive groups: 0

Topological Properties
Globularity: 0.0527284	Sterimol/B1: 2.21243	Sterimol/B2: 3.30422	Sterimol/B3: 4.04674
Sterimol/B4: 6.74369	Sterimol/L: 18.3321

Surface and Volume Properties
Accessible surface: 593.952	Positive charged surface: 419.491	Negative charged surface: 169.441	Volume: 325.25
Hydrophobic surface: 476.602	Hydrophilic surface: 117.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01036811
CHEMDIV-ZINC06809301