MMsINC Database Search


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MMsINC code: MMs01021959

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

o1nc(nc1N1CCC(CC1)C(=O)Nc1cccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H21N5O3/c1-27-17-6-4-14(5-7-17)18-23-20(28-24-18)25-11-8-15(9-12-25)19(26)22-16-3-2-10-21-13-16/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.267 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -4.97859	SlogP: 2.9953	Reactive groups: 0

Topological Properties
Globularity: 0.0137767	Sterimol/B1: 2.26727	Sterimol/B2: 2.73471	Sterimol/B3: 3.35756
Sterimol/B4: 6.70603	Sterimol/L: 22.5017

Surface and Volume Properties
Accessible surface: 667.82	Positive charged surface: 473.858	Negative charged surface: 193.962	Volume: 353.125
Hydrophobic surface: 543.746	Hydrophilic surface: 124.074

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.