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MMsINC code: MMs02896201

Type: Ionized
Formula: C₂₀H₂₅N₂+

SMILES:

[NH3+]CCCCc1c2c([nH]c1-c1ccccc1)cc(cc2C)C

InChI:

InChI=1/C20H24N2/c1-14-12-15(2)19-17(10-6-7-11-21)20(22-18(19)13-14)16-8-4-3-5-9-16/h3-5,8-9,12-13,22H,6-7,10-11,21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.94 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -5.12334	SlogP: 4.01631	Reactive groups: 0

Topological Properties
Globularity: 0.103803	Sterimol/B1: 2.94689	Sterimol/B2: 4.33378	Sterimol/B3: 5.23625
Sterimol/B4: 6.84198	Sterimol/L: 14.5269

Surface and Volume Properties
Accessible surface: 595.753	Positive charged surface: 417.734	Negative charged surface: 173.694	Volume: 324
Hydrophobic surface: 493.231	Hydrophilic surface: 102.522

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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Parent related molecule:

MMs02896200
PUBCHEM-ZINC02534036