MMsINC Database Search


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MMsINC code: MMs01285550

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(n1c2c(c3c1cccc3)cccc2)CCC1CCCCC1

InChI:

InChI=1/C21H23NO/c23-21(15-14-16-8-2-1-3-9-16)22-19-12-6-4-10-17(19)18-11-5-7-13-20(18)22/h4-7,10-13,16H,1-3,8-9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5397 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -7.00119	SlogP: 5.7952	Reactive groups: 0

Topological Properties
Globularity: 0.0320471	Sterimol/B1: 2.96294	Sterimol/B2: 3.29091	Sterimol/B3: 3.50455
Sterimol/B4: 7.83642	Sterimol/L: 16.4804

Surface and Volume Properties
Accessible surface: 564.895	Positive charged surface: 346.827	Negative charged surface: 207.212	Volume: 316.25
Hydrophobic surface: 538.9	Hydrophilic surface: 25.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.