MMsINC Database Search


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MMsINC code: MMs02382429

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O=C1N(CCN(C)C)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CCN(C)C)C1=O

InChI:

InChI=1/C22H24N4O4/c1-23(2)9-11-25-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(25)28)22(30)26(21(15)29)12-10-24(3)4/h5-8H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4788 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -4.15824	SlogP: 1.155	Reactive groups: 0

Topological Properties
Globularity: 0.0500017	Sterimol/B1: 3.23637	Sterimol/B2: 3.64378	Sterimol/B3: 4.00788
Sterimol/B4: 6.01936	Sterimol/L: 20.142

Surface and Volume Properties
Accessible surface: 657.484	Positive charged surface: 496.895	Negative charged surface: 151.139	Volume: 380
Hydrophobic surface: 532.651	Hydrophilic surface: 124.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs02382430
NCID-ZINC03975314