MMsINC Database Search


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MMsINC code: MMs02027729

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1N(C(C)C)C(=O)CC1Nc1c2c(ccc1)cccc2N

InChI:

InChI=1/C17H19N3O2/c1-10(2)20-15(21)9-14(17(20)22)19-13-8-4-6-11-5-3-7-12(18)16(11)13/h3-8,10,14,19H,9,18H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5291 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.91917	SlogP: 2.3698	Reactive groups: 0

Topological Properties
Globularity: 0.102075	Sterimol/B1: 2.27859	Sterimol/B2: 3.24928	Sterimol/B3: 5.53391
Sterimol/B4: 6.75329	Sterimol/L: 14.7662

Surface and Volume Properties
Accessible surface: 520.68	Positive charged surface: 312.87	Negative charged surface: 198.094	Volume: 286.375
Hydrophobic surface: 381.933	Hydrophilic surface: 138.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.