MMsINC Database Search


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MMsINC code: MMs01919549

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1C)CCCC)cc(cc2)C

InChI:

InChI=1/C23H26N2O2/c1-4-5-12-25(23(27)20-9-7-6-8-17(20)3)15-19-14-18-13-16(2)10-11-21(18)24-22(19)26/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8906 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.0513	SlogP: 4.58144	Reactive groups: 0

Topological Properties
Globularity: 0.111037	Sterimol/B1: 2.12983	Sterimol/B2: 3.59875	Sterimol/B3: 5.38082
Sterimol/B4: 8.0669	Sterimol/L: 16.158

Surface and Volume Properties
Accessible surface: 645.119	Positive charged surface: 414.509	Negative charged surface: 230.61	Volume: 371.875
Hydrophobic surface: 545.468	Hydrophilic surface: 99.651

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.