MMsINC Database Search


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MMsINC code: MMs02505324

Type: Neutral
Formula: C₂₄H₂₇NO

SMILES:

O=C/1c2nc3c(CCCC3)c(c2CC\C\1=C\c1ccccc1)CCCC

InChI:

InChI=1/C24H27NO/c1-2-3-11-19-20-12-7-8-13-22(20)25-23-21(19)15-14-18(24(23)26)16-17-9-5-4-6-10-17/h4-6,9-10,16H,2-3,7-8,11-15H2,1H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.712 kcal/mol

Physical Properties
Molecular Weight: 345.486 g/mol	logS: -6.04206	SlogP: 5.51538	Reactive groups: 1

Topological Properties
Globularity: 0.052844	Sterimol/B1: 2.46936	Sterimol/B2: 2.49902	Sterimol/B3: 4.23195
Sterimol/B4: 10.0105	Sterimol/L: 16.9933

Surface and Volume Properties
Accessible surface: 627.81	Positive charged surface: 414.105	Negative charged surface: 213.704	Volume: 362.375
Hydrophobic surface: 550.361	Hydrophilic surface: 77.449

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.