MMsINC Database Search


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MMsINC code: MMs00760310

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CC(C)C)cccc2

InChI:

InChI=1/C20H21N3O2/c1-14(2)12-23(20(25)16-7-5-9-21-11-16)13-17-10-15-6-3-4-8-18(15)22-19(17)24/h3-11,14H,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.386 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.53187	SlogP: 3.2155	Reactive groups: 0

Topological Properties
Globularity: 0.108828	Sterimol/B1: 2.81771	Sterimol/B2: 2.83786	Sterimol/B3: 4.77957
Sterimol/B4: 7.92765	Sterimol/L: 15.0431

Surface and Volume Properties
Accessible surface: 562.293	Positive charged surface: 371.212	Negative charged surface: 191.081	Volume: 328.75
Hydrophobic surface: 432.144	Hydrophilic surface: 130.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.