MMsINC Database Search


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MMsINC code: MMs00263089

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O(C)c1cc(C)c(cc1C)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H24N2O/c1-14-11-20(23-3)15(2)10-17(14)12-21-9-8-16-13-22-19-7-5-4-6-18(16)19/h4-7,10-11,13,21-22H,8-9,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2651 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.90503	SlogP: 3.36581	Reactive groups: 0

Topological Properties
Globularity: 0.0284189	Sterimol/B1: 2.38835	Sterimol/B2: 3.04377	Sterimol/B3: 3.36099
Sterimol/B4: 7.23951	Sterimol/L: 18.9768

Surface and Volume Properties
Accessible surface: 621.259	Positive charged surface: 436.328	Negative charged surface: 180.621	Volume: 336.25
Hydrophobic surface: 547.962	Hydrophilic surface: 73.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00263088
ASINEX-ZINC02071161