MMsINC Database Search


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MMsINC code: MMs01863477

Type: Neutral
Formula: C₂₁H₂₃N₂+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccc(cc1)C)Cc1ccccc1C

InChI:

InChI=1/C21H23N2/c1-16-9-11-18(12-10-16)20-15-22(21-8-5-13-23(20)21)14-19-7-4-3-6-17(19)2/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3793 kcal/mol

Physical Properties
Molecular Weight: 303.429 g/mol	logS: -5.08111	SlogP: 4.58671	Reactive groups: 0

Topological Properties
Globularity: 0.0784344	Sterimol/B1: 3.38874	Sterimol/B2: 3.95668	Sterimol/B3: 4.2472
Sterimol/B4: 7.11954	Sterimol/L: 15.7925

Surface and Volume Properties
Accessible surface: 561.751	Positive charged surface: 376.864	Negative charged surface: 184.887	Volume: 325.875
Hydrophobic surface: 524.72	Hydrophilic surface: 37.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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.