MMsINC Database Search


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MMsINC code: MMs01847575

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)Cc1cccnc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H20N4O2/c1-14-6-8-16(9-7-14)19-18-17(23(2)21(27)24(3)20(18)26)13-25(19)12-15-5-4-10-22-11-15/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6831 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -3.44201	SlogP: 3.81502	Reactive groups: 0

Topological Properties
Globularity: 0.145159	Sterimol/B1: 2.52869	Sterimol/B2: 3.81336	Sterimol/B3: 4.45176
Sterimol/B4: 9.4389	Sterimol/L: 14.0196

Surface and Volume Properties
Accessible surface: 595.445	Positive charged surface: 435.886	Negative charged surface: 159.559	Volume: 349.625
Hydrophobic surface: 498.346	Hydrophilic surface: 97.099

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.