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MMsINC code: MMs00710497

Type: Neutral
Formula: C₂₁H₂₅N₂+

SMILES:

[NH+]1(CCc2c([nH]c3c2cccc3)C1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H24N2/c1-15(2)17-9-7-16(8-10-17)13-23-12-11-19-18-5-3-4-6-20(18)22-21(19)14-23/h3-10,15,22H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2698 kcal/mol

Physical Properties
Molecular Weight: 305.445 g/mol	logS: -5.13089	SlogP: 3.96527	Reactive groups: 0

Topological Properties
Globularity: 0.0568417	Sterimol/B1: 3.83914	Sterimol/B2: 3.84117	Sterimol/B3: 4.69671
Sterimol/B4: 5.38036	Sterimol/L: 18.1117

Surface and Volume Properties
Accessible surface: 603.24	Positive charged surface: 419.275	Negative charged surface: 178.138	Volume: 332.25
Hydrophobic surface: 516.312	Hydrophilic surface: 86.928

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

MMs00710498
CHEMBRIDGE-ZINC02485669