MMsINC Database Search


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MMsINC code: MMs03048430

Type: Neutral
Formula: C₂₀H₂₅N

SMILES:

N1c2c(CC1c1ccc(cc1)CC)cc(cc2)CCCC

InChI:

InChI=1/C20H25N/c1-3-5-6-16-9-12-19-18(13-16)14-20(21-19)17-10-7-15(4-2)8-11-17/h7-13,20-21H,3-6,14H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.813 kcal/mol

Physical Properties
Molecular Weight: 279.427 g/mol	logS: -6.14183	SlogP: 5.39631	Reactive groups: 0

Topological Properties
Globularity: 0.0682306	Sterimol/B1: 2.17459	Sterimol/B2: 3.80943	Sterimol/B3: 3.99309
Sterimol/B4: 7.34037	Sterimol/L: 16.8765

Surface and Volume Properties
Accessible surface: 590.093	Positive charged surface: 411.549	Negative charged surface: 178.544	Volume: 314.75
Hydrophobic surface: 520.949	Hydrophilic surface: 69.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.