MMsINC Database Search


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MMsINC code: MMs02654339

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(C)c(c1)C(=O)NCCc1ncccc1

InChI:

InChI=1/C19H20N4O2/c1-23-18(19(24)21-12-10-15-5-3-4-11-20-15)13-17(22-23)14-6-8-16(25-2)9-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4969 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.18369	SlogP: 2.82237	Reactive groups: 0

Topological Properties
Globularity: 0.0144942	Sterimol/B1: 2.12781	Sterimol/B2: 2.70584	Sterimol/B3: 3.2396
Sterimol/B4: 9.18955	Sterimol/L: 20.2261

Surface and Volume Properties
Accessible surface: 635.194	Positive charged surface: 445.593	Negative charged surface: 189.601	Volume: 331.75
Hydrophobic surface: 554.177	Hydrophilic surface: 81.017

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