MMsINC Database Search


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MMsINC code: MMs01206164

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1cnn(c1CCC)-c1ccccc1

InChI:

InChI=1/C19H24N4O2/c1-3-7-18-17(14-20-23(18)16-8-5-4-6-9-16)19(25)22-12-10-21(11-13-22)15(2)24/h4-6,8-9,14H,3,7,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.843 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -2.83209	SlogP: 2.12907	Reactive groups: 0

Topological Properties
Globularity: 0.101993	Sterimol/B1: 2.19647	Sterimol/B2: 3.59737	Sterimol/B3: 4.75198
Sterimol/B4: 7.47402	Sterimol/L: 16.4423

Surface and Volume Properties
Accessible surface: 600.929	Positive charged surface: 406.833	Negative charged surface: 194.096	Volume: 336.5
Hydrophobic surface: 500.241	Hydrophilic surface: 100.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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.