MMsINC Database Search


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MMsINC code: MMs01015692

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O(CC)c1ccc(NC(=O)CCc2nc3cccnc3n2CCOC)cc1

InChI:

InChI=1/C20H24N4O3/c1-3-27-16-8-6-15(7-9-16)22-19(25)11-10-18-23-17-5-4-12-21-20(17)24(18)13-14-26-2/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7921 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -3.94294	SlogP: 3.31407	Reactive groups: 0

Topological Properties
Globularity: 0.0293129	Sterimol/B1: 3.28203	Sterimol/B2: 3.3497	Sterimol/B3: 4.9159
Sterimol/B4: 6.81854	Sterimol/L: 21.2566

Surface and Volume Properties
Accessible surface: 690.499	Positive charged surface: 506.59	Negative charged surface: 183.908	Volume: 360.75
Hydrophobic surface: 574.76	Hydrophilic surface: 115.739

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.