MMsINC Database Search


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MMsINC code: MMs01004419

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1cc(Nc2n3c(nc2-c2ccc(cc2)C)C=NC=C3)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.865 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.90541	SlogP: 4.48002	Reactive groups: 0

Topological Properties
Globularity: 0.179596	Sterimol/B1: 2.59762	Sterimol/B2: 4.10408	Sterimol/B3: 5.21183
Sterimol/B4: 10.2601	Sterimol/L: 15.0691

Surface and Volume Properties
Accessible surface: 626.063	Positive charged surface: 458.34	Negative charged surface: 167.723	Volume: 350.625
Hydrophobic surface: 537.756	Hydrophilic surface: 88.307

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.