MMsINC Database Search


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MMsINC code: MMs03240602

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N1(CCC(c2c1cccc2)Cc1ccccc1)CC

InChI:

InChI=1/C18H21N/c1-2-19-13-12-16(14-15-8-4-3-5-9-15)17-10-6-7-11-18(17)19/h3-11,16H,2,12-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.735 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -4.04252	SlogP: 4.24287	Reactive groups: 0

Topological Properties
Globularity: 0.074088	Sterimol/B1: 2.07885	Sterimol/B2: 3.27635	Sterimol/B3: 3.54674
Sterimol/B4: 8.63674	Sterimol/L: 13.8607

Surface and Volume Properties
Accessible surface: 495.437	Positive charged surface: 317.242	Negative charged surface: 178.195	Volume: 276
Hydrophobic surface: 462.754	Hydrophilic surface: 32.683

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

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Ions/Tautomers related molecules: no related molecules available.