MMsINC Database Search


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MMsINC code: MMs03236698

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

n1(c2c(c3c1cccc3)cccc2)C(CCCC)C

InChI:

InChI=1/C18H21N/c1-3-4-9-14(2)19-17-12-7-5-10-15(17)16-11-6-8-13-18(16)19/h5-8,10-14H,3-4,9H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2012 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -5.3021	SlogP: 5.6412	Reactive groups: 0

Topological Properties
Globularity: 0.0999708	Sterimol/B1: 2.80836	Sterimol/B2: 5.01004	Sterimol/B3: 5.34518
Sterimol/B4: 6.33641	Sterimol/L: 14.0835

Surface and Volume Properties
Accessible surface: 512.97	Positive charged surface: 310.091	Negative charged surface: 191.829	Volume: 276.875
Hydrophobic surface: 470.983	Hydrophilic surface: 41.987

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.