MMsINC Database Search


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MMsINC code: MMs00414928

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O1CCOc2c1cc(NC(=O)C1CCN(CC1)c1nc(cc(n1)C)C)cc2

InChI:

InChI=1/C20H24N4O3/c1-13-11-14(2)22-20(21-13)24-7-5-15(6-8-24)19(25)23-16-3-4-17-18(12-16)27-10-9-26-17/h3-4,11-12,15H,5-10H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9465 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -3.99856	SlogP: 2.71974	Reactive groups: 0

Topological Properties
Globularity: 0.0185374	Sterimol/B1: 2.3842	Sterimol/B2: 2.669	Sterimol/B3: 3.39903
Sterimol/B4: 7.10931	Sterimol/L: 20.5107

Surface and Volume Properties
Accessible surface: 650.127	Positive charged surface: 486.568	Negative charged surface: 163.56	Volume: 352.375
Hydrophobic surface: 568.807	Hydrophilic surface: 81.32

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.