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PUBCHEM-ZINC02075214

MMsINC code: MMs02869846

Type: Ionized
Formula: C₂₂H₂₇N₂+

SMILES:

[NH2+](CCCc1ccccc1)C1CCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C22H26N2/c1-16-12-13-20-19(15-16)18-10-5-11-21(22(18)24-20)23-14-6-9-17-7-3-2-4-8-17/h2-4,7-8,12-13,15,21,23-24H,5-6,9-11,14H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.545 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -4.63628	SlogP: 4.14536	Reactive groups: 0

Topological Properties
Globularity: 0.0492067	Sterimol/B1: 3.33607	Sterimol/B2: 3.36005	Sterimol/B3: 4.26872
Sterimol/B4: 7.40451	Sterimol/L: 19.3317

Surface and Volume Properties
Accessible surface: 642.004	Positive charged surface: 439.802	Negative charged surface: 196.523	Volume: 348.625
Hydrophobic surface: 599.442	Hydrophilic surface: 42.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02869845
PUBCHEM-ZINC02075214