MMsINC Database Search


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MMsINC code: MMs01681039

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O(CC=1NC(=N/C(/N=1)=N/c1ccccc1C)N)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C20H21N5O3/c1-12-6-4-5-7-15(12)22-20-24-18(23-19(21)25-20)11-28-16-9-8-14(13(2)26)10-17(16)27-3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.57 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -5.16575	SlogP: 2.58912	Reactive groups: 0

Topological Properties
Globularity: 0.047671	Sterimol/B1: 2.40489	Sterimol/B2: 4.05213	Sterimol/B3: 5.27295
Sterimol/B4: 8.82139	Sterimol/L: 16.3602

Surface and Volume Properties
Accessible surface: 631.884	Positive charged surface: 428.315	Negative charged surface: 203.57	Volume: 358.25
Hydrophobic surface: 446.868	Hydrophilic surface: 185.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.