MMsINC Database Search


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MMsINC code: MMs02869541

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C(C(=O)N\N=C\c1c2c(n(C)c1C)cccc2)C)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-14-18(17-11-7-8-12-19(17)23(14)3)13-21-22-20(24)15(2)25-16-9-5-4-6-10-16/h4-13,15H,1-3H3,(H,22,24)/b21-13+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.646 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.43948	SlogP: 3.76352	Reactive groups: 0

Topological Properties
Globularity: 0.0228804	Sterimol/B1: 1.969	Sterimol/B2: 2.73768	Sterimol/B3: 4.32064
Sterimol/B4: 8.48512	Sterimol/L: 19.1061

Surface and Volume Properties
Accessible surface: 626.31	Positive charged surface: 374.655	Negative charged surface: 245.961	Volume: 340
Hydrophobic surface: 527.917	Hydrophilic surface: 98.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.