MMsINC Database Search


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MMsINC code: MMs01744995

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CCC(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8695 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.56227	SlogP: 2.8095	Reactive groups: 0

Topological Properties
Globularity: 0.054022	Sterimol/B1: 2.41216	Sterimol/B2: 4.57366	Sterimol/B3: 5.87013
Sterimol/B4: 6.32456	Sterimol/L: 16.4918

Surface and Volume Properties
Accessible surface: 620.645	Positive charged surface: 389.028	Negative charged surface: 231.617	Volume: 336.75
Hydrophobic surface: 498.763	Hydrophilic surface: 121.882

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.