MMsINC Database Search


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MMsINC code: MMs01376232

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C(NCC(=O)Nc1c(cccc1C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H19N3O2/c1-13-6-5-7-14(2)19(13)23-18(24)12-21-20(25)17-11-10-15-8-3-4-9-16(15)22-17/h3-11H,12H2,1-2H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.774 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.58984	SlogP: 3.22014	Reactive groups: 0

Topological Properties
Globularity: 0.0492644	Sterimol/B1: 2.29352	Sterimol/B2: 3.51786	Sterimol/B3: 5.74216
Sterimol/B4: 6.32281	Sterimol/L: 17.5208

Surface and Volume Properties
Accessible surface: 602.768	Positive charged surface: 355.735	Negative charged surface: 241.833	Volume: 326
Hydrophobic surface: 501.727	Hydrophilic surface: 101.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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.