MMsINC Database Search


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MMsINC code: MMs00708269

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)C

InChI:

InChI=1/C20H22N4O3/c1-13(25)21-11-10-19-23-16-12-14(8-9-17(16)24(19)2)22-20(26)15-6-4-5-7-18(15)27-3/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0054 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.76574	SlogP: 2.87197	Reactive groups: 0

Topological Properties
Globularity: 0.0158159	Sterimol/B1: 3.2493	Sterimol/B2: 3.60116	Sterimol/B3: 4.15661
Sterimol/B4: 5.95415	Sterimol/L: 21.1576

Surface and Volume Properties
Accessible surface: 662.233	Positive charged surface: 455.604	Negative charged surface: 206.629	Volume: 354.75
Hydrophobic surface: 547.528	Hydrophilic surface: 114.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.