MMsINC Database Search


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MMsINC code: MMs00890809

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccccc1CC)C(=CC=C2)C

InChI:

InChI=1/C21H20N4O2/c1-4-14-9-5-6-10-16(14)22-20(26)17-12-15-19(24(17)3)23-18-13(2)8-7-11-25(18)21(15)27/h5-12H,4H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7124 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.47673	SlogP: 4.15837	Reactive groups: 0

Topological Properties
Globularity: 0.0169802	Sterimol/B1: 2.41648	Sterimol/B2: 2.42499	Sterimol/B3: 3.37233
Sterimol/B4: 7.67942	Sterimol/L: 18.3227

Surface and Volume Properties
Accessible surface: 600.723	Positive charged surface: 340.997	Negative charged surface: 259.726	Volume: 344.75
Hydrophobic surface: 496.978	Hydrophilic surface: 103.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.