MMsINC Database Search


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MMsINC code: MMs01655383

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N(Cc1ccccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3203 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.47064	SlogP: 3.5058	Reactive groups: 0

Topological Properties
Globularity: 0.0823886	Sterimol/B1: 2.45229	Sterimol/B2: 4.01717	Sterimol/B3: 5.03689
Sterimol/B4: 7.12393	Sterimol/L: 16.3241

Surface and Volume Properties
Accessible surface: 578.968	Positive charged surface: 355.193	Negative charged surface: 223.774	Volume: 332.125
Hydrophobic surface: 457.436	Hydrophilic surface: 121.532

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: no related molecules available.