MMsINC Database Search


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MMsINC code: MMs03391032

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CCC)c1ccc(cc1)\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O2/c1-2-15-26-17-10-7-16(8-11-17)9-12-21(25)22-14-13-20-23-18-5-3-4-6-19(18)24-20/h3-12H,2,13-15H2,1H3,(H,22,25)(H,23,24)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.493 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.69708	SlogP: 3.72377	Reactive groups: 0

Topological Properties
Globularity: 0.0366562	Sterimol/B1: 2.37658	Sterimol/B2: 2.70069	Sterimol/B3: 4.0498
Sterimol/B4: 10.9073	Sterimol/L: 17.2845

Surface and Volume Properties
Accessible surface: 675.586	Positive charged surface: 451.955	Negative charged surface: 223.631	Volume: 349.375
Hydrophobic surface: 573.727	Hydrophilic surface: 101.859

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.