MMsINC Database Search


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MMsINC code: MMs01020413

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

o1cccc1CNC(=O)CCc1c(c2c(nc1C)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C19H22N4O4/c1-11-14(7-8-15(24)20-10-13-6-5-9-27-13)12(2)21-17-16(11)18(25)23(4)19(26)22(17)3/h5-6,9H,7-8,10H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3573 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -3.17534	SlogP: 2.44861	Reactive groups: 0

Topological Properties
Globularity: 0.0705715	Sterimol/B1: 2.66436	Sterimol/B2: 3.03551	Sterimol/B3: 5.37761
Sterimol/B4: 7.27582	Sterimol/L: 18.2221

Surface and Volume Properties
Accessible surface: 639.526	Positive charged surface: 432.488	Negative charged surface: 207.038	Volume: 346.375
Hydrophobic surface: 500.283	Hydrophilic surface: 139.243

Pharmacophoric Properties
Hydrogen bond donors: 1	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.