MMsINC Database Search


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MMsINC code: MMs01684678

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O(CC(O)CNCC([NH+](C)C)c1ccccc1)c1ccc(cc1)C#N

InChI:

InChI=1/C20H25N3O2/c1-23(2)20(17-6-4-3-5-7-17)14-22-13-18(24)15-25-19-10-8-16(12-21)9-11-19/h3-11,18,20,22,24H,13-15H2,1-2H3/p+1/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0816 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -2.99199	SlogP: 0.868884	Reactive groups: 0

Topological Properties
Globularity: 0.0371769	Sterimol/B1: 2.17529	Sterimol/B2: 3.98042	Sterimol/B3: 5.3555
Sterimol/B4: 5.59158	Sterimol/L: 22.0255

Surface and Volume Properties
Accessible surface: 662.34	Positive charged surface: 457.954	Negative charged surface: 204.386	Volume: 360
Hydrophobic surface: 497.496	Hydrophilic surface: 164.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01684677
ENAMINE-ZINC06605226