MMsINC Database Search


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MMsINC code: MMs00414894

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(NCc1ccc(cc1)C)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O/c1-14-3-5-16(6-4-14)13-21-18(24)17-8-11-23(12-9-17)19-20-10-7-15(2)22-19/h3-7,10,17H,8-9,11-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7484 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.85353	SlogP: 2.89264	Reactive groups: 0

Topological Properties
Globularity: 0.0413864	Sterimol/B1: 2.77245	Sterimol/B2: 2.95487	Sterimol/B3: 4.37194
Sterimol/B4: 6.97999	Sterimol/L: 19.2303

Surface and Volume Properties
Accessible surface: 626.764	Positive charged surface: 451.548	Negative charged surface: 175.216	Volume: 331.75
Hydrophobic surface: 552.69	Hydrophilic surface: 74.074

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: no related molecules available.