MMsINC Database Search


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MMsINC code: MMs01825101

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)Cc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C24H25NO3/c1-3-28-22-15-11-20(12-16-22)24(19-9-13-21(27-2)14-10-19)25-23(26)17-18-7-5-4-6-8-18/h4-16,24H,3,17H2,1-2H3,(H,25,26)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8188 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -5.55625	SlogP: 4.63767	Reactive groups: 0

Topological Properties
Globularity: 0.101426	Sterimol/B1: 2.76606	Sterimol/B2: 3.57596	Sterimol/B3: 5.12344
Sterimol/B4: 10.5288	Sterimol/L: 18.9334

Surface and Volume Properties
Accessible surface: 702.212	Positive charged surface: 460.298	Negative charged surface: 241.914	Volume: 383.625
Hydrophobic surface: 636.145	Hydrophilic surface: 66.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.