MMsINC Database Search


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MMsINC code: MMs02300185

Type: Neutral
Formula: C₂₀H₂₇NO

SMILES:

Oc1ccc(cc1)C(C#N)(C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C20H27NO/c21-15-20(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-11-13-19(22)14-12-18/h11-14,16-17,22H,1-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3398 kcal/mol

Physical Properties
Molecular Weight: 297.442 g/mol	logS: -6.78699	SlogP: 5.31418	Reactive groups: 0

Topological Properties
Globularity: 0.262258	Sterimol/B1: 2.94537	Sterimol/B2: 5.24529	Sterimol/B3: 6.28482
Sterimol/B4: 6.47735	Sterimol/L: 12.2454

Surface and Volume Properties
Accessible surface: 526.415	Positive charged surface: 365.998	Negative charged surface: 160.417	Volume: 315.875
Hydrophobic surface: 433.023	Hydrophilic surface: 93.392

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

MMs02300186
NCID-ZINC01663867