MMsINC Database Search


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MMsINC code: MMs01275326

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(NCc1ccc(cc1)C)CN1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.656 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -2.82653	SlogP: 2.09482	Reactive groups: 0

Topological Properties
Globularity: 0.0288444	Sterimol/B1: 2.9602	Sterimol/B2: 4.02337	Sterimol/B3: 4.06763
Sterimol/B4: 4.08375	Sterimol/L: 21.3303

Surface and Volume Properties
Accessible surface: 631.414	Positive charged surface: 457.343	Negative charged surface: 174.07	Volume: 335.625
Hydrophobic surface: 560.763	Hydrophilic surface: 70.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01275327
ENAMINE-ZINC02650860