MMsINC Database Search


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MMsINC code: MMs03261229

Type: Neutral
Formula: C₁₉H₃₃N

SMILES:

N1CCCCC1C=C(C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C19H33N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h15-18,20H,1-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3107 kcal/mol

Physical Properties
Molecular Weight: 275.48 g/mol	logS: -6.21678	SlogP: 5.2155	Reactive groups: 0

Topological Properties
Globularity: 0.187032	Sterimol/B1: 3.69868	Sterimol/B2: 3.73036	Sterimol/B3: 3.98925
Sterimol/B4: 5.87187	Sterimol/L: 14.5542

Surface and Volume Properties
Accessible surface: 527.057	Positive charged surface: 432.907	Negative charged surface: 94.1509	Volume: 313.25
Hydrophobic surface: 504.569	Hydrophilic surface: 22.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03261230
PUBCHEM-ZINC05413296