MMsINC Database Search


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MMsINC code: MMs00331392

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(c1cc2c(cc1)cccc2)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C19H18N4O3/c1-4-23-15-16(21(2)19(25)22(3)17(15)24)20-18(23)26-14-10-9-12-7-5-6-8-13(12)11-14/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0525 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -5.27787	SlogP: 3.7567	Reactive groups: 0

Topological Properties
Globularity: 0.0816966	Sterimol/B1: 2.52552	Sterimol/B2: 3.32766	Sterimol/B3: 4.68127
Sterimol/B4: 9.11223	Sterimol/L: 16.6797

Surface and Volume Properties
Accessible surface: 597.687	Positive charged surface: 405.69	Negative charged surface: 180.606	Volume: 325.125
Hydrophobic surface: 490.747	Hydrophilic surface: 106.94

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.