MMsINC Database Search


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MMsINC code: MMs01855816

Type: Neutral
Formula: C₂₁H₂₃N₂+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccc(cc1)C)Cc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2661 kcal/mol

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

Topological Properties
Globularity: 0.0817416	Sterimol/B1: 3.15017	Sterimol/B2: 4.29537	Sterimol/B3: 4.90537
Sterimol/B4: 6.88783	Sterimol/L: 16.9208

Surface and Volume Properties
Accessible surface: 579.893	Positive charged surface: 388.875	Negative charged surface: 191.018	Volume: 328.75
Hydrophobic surface: 540.781	Hydrophilic surface: 39.112

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.