MMsINC Database Search


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MMsINC code: MMs00320574

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)c1cc(ccc1)C)CCCO

InChI:

InChI=1/C22H24N2O4/c1-15-5-3-6-17(11-15)22(27)24(9-4-10-25)14-18-12-16-7-8-19(28-2)13-20(16)23-21(18)26/h3,5-8,11-13,25H,4,9-10,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.423 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.58279	SlogP: 2.86392	Reactive groups: 0

Topological Properties
Globularity: 0.109941	Sterimol/B1: 2.64754	Sterimol/B2: 5.56926	Sterimol/B3: 5.95001
Sterimol/B4: 6.14651	Sterimol/L: 18.1758

Surface and Volume Properties
Accessible surface: 633.092	Positive charged surface: 421.398	Negative charged surface: 211.694	Volume: 368
Hydrophobic surface: 489.804	Hydrophilic surface: 143.288

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.