MMsINC Database Search


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MMsINC code: MMs01968556

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O=C1N(C)C(=O)N(C)C(=C1)CNC(=O)CCNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H22N4O4/c1-12-4-6-13(7-5-12)17(25)19-9-8-15(23)20-11-14-10-16(24)22(3)18(26)21(14)2/h4-7,10H,8-9,11H2,1-3H3,(H,19,25)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3962 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -2.96875	SlogP: 0.63882	Reactive groups: 0

Topological Properties
Globularity: 0.0307052	Sterimol/B1: 2.55448	Sterimol/B2: 3.78318	Sterimol/B3: 4.54413
Sterimol/B4: 6.16902	Sterimol/L: 21.0637

Surface and Volume Properties
Accessible surface: 643.282	Positive charged surface: 424.524	Negative charged surface: 218.758	Volume: 340
Hydrophobic surface: 477.251	Hydrophilic surface: 166.031

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.