MMsINC Database Search


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MMsINC code: MMs01026697

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1CCCC1CNC(=O)CCC(=O)N1CC(Oc2c1cccc2)C

InChI:

InChI=1/C18H24N2O4/c1-13-12-20(15-6-2-3-7-16(15)24-13)18(22)9-8-17(21)19-11-14-5-4-10-23-14/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,19,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1327 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.63884	SlogP: 1.8759	Reactive groups: 0

Topological Properties
Globularity: 0.017294	Sterimol/B1: 2.10602	Sterimol/B2: 2.93145	Sterimol/B3: 2.95503
Sterimol/B4: 8.93818	Sterimol/L: 19.2382

Surface and Volume Properties
Accessible surface: 622.765	Positive charged surface: 452.313	Negative charged surface: 170.452	Volume: 322.75
Hydrophobic surface: 510.79	Hydrophilic surface: 111.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.