MMsINC Database Search


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MMsINC code: MMs00812130

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

OC1=C(C(c2ccc(N(C)C)cc2)c2ccccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H21NO3/c1-26(2)18-14-12-17(13-15-18)21(16-8-4-3-5-9-16)22-23(27)19-10-6-7-11-20(19)24(28)25(22)29/h3-15,21,29H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.404 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -5.73227	SlogP: 4.7758	Reactive groups: 1

Topological Properties
Globularity: 0.233555	Sterimol/B1: 2.93215	Sterimol/B2: 3.71194	Sterimol/B3: 7.05659
Sterimol/B4: 8.44528	Sterimol/L: 15.3016

Surface and Volume Properties
Accessible surface: 628.015	Positive charged surface: 400.666	Negative charged surface: 227.349	Volume: 374.875
Hydrophobic surface: 547.776	Hydrophilic surface: 80.239

Pharmacophoric Properties
Hydrogen bond donors: 2	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.