MMsINC Database Search


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MMsINC code: MMs01014871

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc2c(N=C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C20H19N3O3/c1-26-15-6-4-5-13(11-15)19(24)21-14-8-9-17-16(12-14)20(25)23-10-3-2-7-18(23)22-17/h4-6,8-9,11-12H,2-3,7,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.916 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.54013	SlogP: 3.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0146287	Sterimol/B1: 2.43126	Sterimol/B2: 2.59061	Sterimol/B3: 3.37782
Sterimol/B4: 7.10849	Sterimol/L: 19.3176

Surface and Volume Properties
Accessible surface: 604.465	Positive charged surface: 407.593	Negative charged surface: 196.872	Volume: 327
Hydrophobic surface: 504.869	Hydrophilic surface: 99.596

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.