MMsINC Database Search


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MMsINC code: MMs00730265

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

n1(c2c(c3c1cccc3)cccc2)C=1CCCCC=1

InChI:

InChI=1/C18H17N/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h4-8,10-13H,1-3,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9282 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -4.61651	SlogP: 5.2094	Reactive groups: 0

Topological Properties
Globularity: 0.105319	Sterimol/B1: 2.93843	Sterimol/B2: 3.52802	Sterimol/B3: 3.5881
Sterimol/B4: 8.99428	Sterimol/L: 12.3986

Surface and Volume Properties
Accessible surface: 479.211	Positive charged surface: 286.032	Negative charged surface: 182.323	Volume: 263.5
Hydrophobic surface: 473.293	Hydrophilic surface: 5.918

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.