MMsINC Database Search


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MMsINC code: MMs03360423

Type: Neutral
Formula: C₂₀H₂₉N

SMILES:

N(CC(C=C=C(CCC=C(C)C)C)(C)C)c1ccccc1

InChI:

InChI=1/C20H29N/c1-17(2)10-9-11-18(3)14-15-20(4,5)16-21-19-12-7-6-8-13-19/h6-8,10,12-13,15,21H,9,11,16H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9384 kcal/mol

Physical Properties
Molecular Weight: 283.459 g/mol	logS: -4.67809	SlogP: 5.9725	Reactive groups: 0

Topological Properties
Globularity: 0.0607116	Sterimol/B1: 2.5088	Sterimol/B2: 2.83397	Sterimol/B3: 4.77954
Sterimol/B4: 7.60784	Sterimol/L: 18.4539

Surface and Volume Properties
Accessible surface: 608.206	Positive charged surface: 391.832	Negative charged surface: 216.374	Volume: 335.625
Hydrophobic surface: 554.572	Hydrophilic surface: 53.634

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