MMsINC Database Search


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MMsINC code: MMs03048426

Type: Neutral
Formula: C₂₀H₂₅N

SMILES:

N1c2c(CC1c1ccc(cc1C)C)cc(cc2)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.49 kcal/mol

Physical Properties
Molecular Weight: 279.427 g/mol	logS: -6.10053	SlogP: 5.45078	Reactive groups: 0

Topological Properties
Globularity: 0.102221	Sterimol/B1: 2.83953	Sterimol/B2: 3.41826	Sterimol/B3: 5.37769
Sterimol/B4: 6.34594	Sterimol/L: 16.8192

Surface and Volume Properties
Accessible surface: 579.561	Positive charged surface: 389.287	Negative charged surface: 190.274	Volume: 313.25
Hydrophobic surface: 533.941	Hydrophilic surface: 45.62

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.