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MMsINC code: MMs00233276

Type: Neutral
Formula: C₂₁H₂₃N₂+

SMILES:

[NH+]1(C2CCCc3c2n(CC1)c1c3cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2/c1-2-7-16(8-3-1)15-22-13-14-23-19-11-5-4-9-17(19)18-10-6-12-20(22)21(18)23/h1-5,7-9,11,20H,6,10,12-15H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2116 kcal/mol

Physical Properties
Molecular Weight: 303.429 g/mol	logS: -4.07292	SlogP: 3.74567	Reactive groups: 0

Topological Properties
Globularity: 0.0860667	Sterimol/B1: 3.42573	Sterimol/B2: 4.04307	Sterimol/B3: 4.46918
Sterimol/B4: 6.77755	Sterimol/L: 16.1572

Surface and Volume Properties
Accessible surface: 555.586	Positive charged surface: 371.975	Negative charged surface: 178.479	Volume: 322.75
Hydrophobic surface: 538.848	Hydrophilic surface: 16.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00233277
ASINEX-ZINC01228925