MMsINC Database Search


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MMsINC code: MMs00958221

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

O=C1C=C(CC(C1C(OCC)=O)c1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C24H27NO3/c1-5-28-24(27)23-21(18-10-12-20(13-11-18)25(3)4)14-19(15-22(23)26)17-8-6-16(2)7-9-17/h6-13,15,21,23H,5,14H2,1-4H3/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.401 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -5.14653	SlogP: 4.38032	Reactive groups: 1

Topological Properties
Globularity: 0.0821955	Sterimol/B1: 2.12586	Sterimol/B2: 3.56854	Sterimol/B3: 3.9744
Sterimol/B4: 11.6441	Sterimol/L: 17.7394

Surface and Volume Properties
Accessible surface: 683.797	Positive charged surface: 478.191	Negative charged surface: 205.607	Volume: 384.125
Hydrophobic surface: 611.293	Hydrophilic surface: 72.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.