MMsINC Database Search


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MMsINC code: MMs01038365

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

o1cccc1CN(Cc1ccc(cc1)C)C(=O)COc1c(cccc1C)C

InChI:

InChI=1/C23H25NO3/c1-17-9-11-20(12-10-17)14-24(15-21-8-5-13-26-21)22(25)16-27-23-18(2)6-4-7-19(23)3/h4-13H,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9261 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.58407	SlogP: 5.34546	Reactive groups: 0

Topological Properties
Globularity: 0.0853819	Sterimol/B1: 2.69344	Sterimol/B2: 3.59474	Sterimol/B3: 4.40499
Sterimol/B4: 9.95808	Sterimol/L: 16.7279

Surface and Volume Properties
Accessible surface: 655.382	Positive charged surface: 373.885	Negative charged surface: 281.497	Volume: 373.25
Hydrophobic surface: 608.252	Hydrophilic surface: 47.13

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