MMsINC Database Search


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MMsINC code: MMs02330366

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

O=C1Nc2c(cccc2)C(CCCC)=C1CCC

InChI:

InChI=1/C16H21NO/c1-3-5-9-12-13-10-6-7-11-15(13)17-16(18)14(12)8-4-2/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4087 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -5.13864	SlogP: 4.3826	Reactive groups: 0

Topological Properties
Globularity: 0.120365	Sterimol/B1: 2.25981	Sterimol/B2: 2.36852	Sterimol/B3: 3.95577
Sterimol/B4: 9.18032	Sterimol/L: 12.7487

Surface and Volume Properties
Accessible surface: 498.747	Positive charged surface: 328.238	Negative charged surface: 170.51	Volume: 262.375
Hydrophobic surface: 388.236	Hydrophilic surface: 110.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.