MMsINC Database Search


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MMsINC code: MMs01188800

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

o1cccc1Cn1c2c(nc1CCNC(=O)CN(C)C)cc(cc2)C(O)=O

InChI:

InChI=1/C19H22N4O4/c1-22(2)12-18(24)20-8-7-17-21-15-10-13(19(25)26)5-6-16(15)23(17)11-14-4-3-9-27-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.288 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -3.12477	SlogP: 1.86247	Reactive groups: 0

Topological Properties
Globularity: 0.0728785	Sterimol/B1: 3.82097	Sterimol/B2: 4.00619	Sterimol/B3: 4.85454
Sterimol/B4: 5.95162	Sterimol/L: 19.1975

Surface and Volume Properties
Accessible surface: 631.104	Positive charged surface: 438.622	Negative charged surface: 192.482	Volume: 350.75
Hydrophobic surface: 459.466	Hydrophilic surface: 171.638

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01188801
COMGENEX-ZINC06696906