MMsINC Database Search


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MMsINC code: MMs03542072

Type: Neutral
Formula: C₁₇H₂₃N

SMILES:

N1(CCCC=C1)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C17H23N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,8,10-11,14H,2-3,6-7,9,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6882 kcal/mol

Physical Properties
Molecular Weight: 241.378 g/mol	logS: -3.23257	SlogP: 4.767	Reactive groups: 0

Topological Properties
Globularity: 0.260744	Sterimol/B1: 3.60798	Sterimol/B2: 3.67699	Sterimol/B3: 3.69836
Sterimol/B4: 6.24423	Sterimol/L: 12.2588

Surface and Volume Properties
Accessible surface: 453.713	Positive charged surface: 318.813	Negative charged surface: 134.9	Volume: 267.875
Hydrophobic surface: 435.045	Hydrophilic surface: 18.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.