MMsINC Database Search


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MMsINC code: MMs01765546

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CCC)cccc2C

InChI:

InChI=1/C20H21N3O2/c1-3-10-23(20(25)16-8-5-9-21-12-16)13-17-11-15-7-4-6-14(2)18(15)22-19(17)24/h4-9,11-12H,3,10,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1897 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.49057	SlogP: 3.27792	Reactive groups: 0

Topological Properties
Globularity: 0.104845	Sterimol/B1: 2.11778	Sterimol/B2: 3.63912	Sterimol/B3: 4.43646
Sterimol/B4: 7.99296	Sterimol/L: 15.2738

Surface and Volume Properties
Accessible surface: 576.163	Positive charged surface: 380.202	Negative charged surface: 195.961	Volume: 329.375
Hydrophobic surface: 461.722	Hydrophilic surface: 114.441

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.