MMsINC Database Search


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MMsINC code: MMs02102645

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O1c2cccnc2NC(=O)C1CCN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c24-19-17(25-16-7-4-9-20-18(16)21-19)8-10-22-11-13-23(14-12-22)15-5-2-1-3-6-15/h1-7,9,17H,8,10-14H2,(H,20,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.324 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.80956	SlogP: 1.9934	Reactive groups: 0

Topological Properties
Globularity: 0.0781637	Sterimol/B1: 2.72514	Sterimol/B2: 4.46277	Sterimol/B3: 5.04903
Sterimol/B4: 5.86336	Sterimol/L: 16.9799

Surface and Volume Properties
Accessible surface: 594.493	Positive charged surface: 409.521	Negative charged surface: 184.972	Volume: 325.75
Hydrophobic surface: 473.85	Hydrophilic surface: 120.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02102646
KEYORGANICS-ZINC01395266