MMsINC Database Search


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MMsINC code: MMs03211209

Type: Neutral
Formula: C₂₁H₂₉NO

SMILES:

Oc1c2nc(CCC)c(CCC)c(c2ccc1\C=C\C)CCC

InChI:

InChI=1/C21H29NO/c1-5-9-15-13-14-18-16(10-6-2)17(11-7-3)19(12-8-4)22-20(18)21(15)23/h5,9,13-14,23H,6-8,10-12H2,1-4H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2335 kcal/mol

Physical Properties
Molecular Weight: 311.469 g/mol	logS: -6.45076	SlogP: 5.83091	Reactive groups: 0

Topological Properties
Globularity: 0.0856739	Sterimol/B1: 1.98997	Sterimol/B2: 2.52136	Sterimol/B3: 5.44633
Sterimol/B4: 10.5306	Sterimol/L: 16.4191

Surface and Volume Properties
Accessible surface: 618.429	Positive charged surface: 418.061	Negative charged surface: 196.572	Volume: 343
Hydrophobic surface: 477.807	Hydrophilic surface: 140.622

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.