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MMsINC code: MMs02211832

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

OC(=O)c1ccccc1N\N=C/c1c2c(n(c1)CCCC)cccc2

InChI:

InChI=1/C20H21N3O2/c1-2-3-12-23-14-15(16-8-5-7-11-19(16)23)13-21-22-18-10-6-4-9-17(18)20(24)25/h4-11,13-14,22H,2-3,12H2,1H3,(H,24,25)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.738 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.20442	SlogP: 4.852	Reactive groups: 0

Topological Properties
Globularity: 0.0527365	Sterimol/B1: 2.3613	Sterimol/B2: 2.48204	Sterimol/B3: 3.96496
Sterimol/B4: 10.2235	Sterimol/L: 15.6836

Surface and Volume Properties
Accessible surface: 589.855	Positive charged surface: 361.719	Negative charged surface: 221.301	Volume: 334.125
Hydrophobic surface: 461.396	Hydrophilic surface: 128.459

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02211833
NANOSIN-ZINC04750748