MMsINC Database Search


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MMsINC code: MMs02329256

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(N(C(=O)C1CCCCC#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19N3O2/c21-15-9-3-8-14-18-19(24)22(16-10-4-1-5-11-16)23(20(18)25)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8399 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.56671	SlogP: 3.68158	Reactive groups: 0

Topological Properties
Globularity: 0.0740761	Sterimol/B1: 2.93251	Sterimol/B2: 2.96518	Sterimol/B3: 4.36594
Sterimol/B4: 8.19492	Sterimol/L: 17.0924

Surface and Volume Properties
Accessible surface: 593.714	Positive charged surface: 357.638	Negative charged surface: 236.076	Volume: 329.125
Hydrophobic surface: 455.898	Hydrophilic surface: 137.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02329257
NCID-ZINC01699054