MMsINC Database Search


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MMsINC code: MMs00517219

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(N1CCC(CC1)C)c1ccc(cc1)C#Cc1ccccc1

InChI:

InChI=1/C21H21NO/c1-17-13-15-22(16-14-17)21(23)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4665 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.36409	SlogP: 3.95851	Reactive groups: 0

Topological Properties
Globularity: 0.0431133	Sterimol/B1: 2.44914	Sterimol/B2: 2.55148	Sterimol/B3: 4.71699
Sterimol/B4: 6.36078	Sterimol/L: 19.5334

Surface and Volume Properties
Accessible surface: 606.402	Positive charged surface: 373.491	Negative charged surface: 232.912	Volume: 323.25
Hydrophobic surface: 552.103	Hydrophilic surface: 54.299

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.