MMsINC Database Search


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MMsINC code: MMs00917947

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1O)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.676 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.3401	SlogP: 4.48544	Reactive groups: 0

Topological Properties
Globularity: 0.162689	Sterimol/B1: 2.33728	Sterimol/B2: 4.0834	Sterimol/B3: 6.95856
Sterimol/B4: 7.21792	Sterimol/L: 15.7596

Surface and Volume Properties
Accessible surface: 604.254	Positive charged surface: 420.772	Negative charged surface: 183.481	Volume: 347.375
Hydrophobic surface: 486.829	Hydrophilic surface: 117.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.