MMsINC Database Search


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MMsINC code: MMs01030971

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCCC)Cc1cc(ccc1C)C

InChI:

InChI=1/C23H28N2O2/c1-4-5-12-24-14-20-19-8-6-7-9-21(19)25(22(20)23(26)27)15-18-13-16(2)10-11-17(18)3/h6-11,13,24H,4-5,12,14-15H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0851 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -5.19155	SlogP: 5.42714	Reactive groups: 0

Topological Properties
Globularity: 0.155214	Sterimol/B1: 2.96808	Sterimol/B2: 5.03137	Sterimol/B3: 5.94135
Sterimol/B4: 8.47346	Sterimol/L: 15.6113

Surface and Volume Properties
Accessible surface: 654.057	Positive charged surface: 439.344	Negative charged surface: 209.872	Volume: 376.75
Hydrophobic surface: 543.586	Hydrophilic surface: 110.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.