MMsINC Database Search


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MMsINC code: MMs00993263

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCN1CCCCC1C

InChI:

InChI=1/C19H24N4O/c1-13-6-7-16-15(11-13)17-18(21-16)19(24)23(12-20-17)10-9-22-8-4-3-5-14(22)2/h6-7,11-12,14,21H,3-5,8-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1682 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.87773	SlogP: 3.46632	Reactive groups: 0

Topological Properties
Globularity: 0.0384361	Sterimol/B1: 2.38577	Sterimol/B2: 2.6777	Sterimol/B3: 4.35888
Sterimol/B4: 5.4323	Sterimol/L: 18.7396

Surface and Volume Properties
Accessible surface: 589.71	Positive charged surface: 413.225	Negative charged surface: 170.89	Volume: 325.75
Hydrophobic surface: 474.887	Hydrophilic surface: 114.823

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

MMs00993264
CHEMDIV-ZINC05152210