MMsINC Database Search


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MMsINC code: MMs01355626

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

Oc1cc(ccc1C(OCC(=O)Nc1ccc(N(C(C)C)c2ccccc2)cc1)=O)C

InChI:

InChI=1/C25H26N2O4/c1-17(2)27(20-7-5-4-6-8-20)21-12-10-19(11-13-21)26-24(29)16-31-25(30)22-14-9-18(3)15-23(22)28/h4-15,17,28H,16H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.821 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -6.2807	SlogP: 5.04262	Reactive groups: 0

Topological Properties
Globularity: 0.0292696	Sterimol/B1: 3.14758	Sterimol/B2: 3.78102	Sterimol/B3: 4.55491
Sterimol/B4: 6.68248	Sterimol/L: 22.2516

Surface and Volume Properties
Accessible surface: 730.637	Positive charged surface: 454.604	Negative charged surface: 276.032	Volume: 415.625
Hydrophobic surface: 572.473	Hydrophilic surface: 158.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.