MMsINC Database Search


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MMsINC code: MMs01025834

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O(C)c1c(cccc1OC)CNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C21H20N4O4/c1-28-17-9-3-6-14(19(17)29-2)12-23-18(26)13-25-20-15(7-4-10-22-20)24-11-5-8-16(24)21(25)27/h3-11H,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3346 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -3.01174	SlogP: 2.4325	Reactive groups: 0

Topological Properties
Globularity: 0.027087	Sterimol/B1: 3.02623	Sterimol/B2: 3.70495	Sterimol/B3: 4.45802
Sterimol/B4: 6.18216	Sterimol/L: 18.7155

Surface and Volume Properties
Accessible surface: 654.614	Positive charged surface: 428.649	Negative charged surface: 225.966	Volume: 363.125
Hydrophobic surface: 526.69	Hydrophilic surface: 127.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.