MMsINC Database Search


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MMsINC code: MMs02084064

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O=C(N1CCCc2c1cc(NC(=O)C(=O)NCc1ccncc1)cc2)C

InChI:

InChI=1/C19H20N4O3/c1-13(24)23-10-2-3-15-4-5-16(11-17(15)23)22-19(26)18(25)21-12-14-6-8-20-9-7-14/h4-9,11H,2-3,10,12H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.121 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.7584	SlogP: 1.90197	Reactive groups: 0

Topological Properties
Globularity: 0.0354761	Sterimol/B1: 2.27246	Sterimol/B2: 3.51713	Sterimol/B3: 4.09442
Sterimol/B4: 7.39132	Sterimol/L: 18.4308

Surface and Volume Properties
Accessible surface: 620.566	Positive charged surface: 426.596	Negative charged surface: 193.97	Volume: 330.5
Hydrophobic surface: 472.081	Hydrophilic surface: 148.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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.