MMsINC Database Search


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MMsINC code: MMs01022666

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(CCNC(=O)CCCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2)C

InChI:

InChI=1/C23H28N2O2/c1-18-10-12-19(13-11-18)16-25-17-20(21-7-3-4-8-22(21)25)6-5-9-23(26)24-14-15-27-2/h3-4,7-8,10-13,17H,5-6,9,14-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1093 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.24454	SlogP: 4.34969	Reactive groups: 0

Topological Properties
Globularity: 0.0442311	Sterimol/B1: 2.30188	Sterimol/B2: 2.9681	Sterimol/B3: 5.49201
Sterimol/B4: 8.08165	Sterimol/L: 22.1175

Surface and Volume Properties
Accessible surface: 712.648	Positive charged surface: 502.299	Negative charged surface: 205.531	Volume: 384
Hydrophobic surface: 639.385	Hydrophilic surface: 73.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.