MMsINC Database Search


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MMsINC code: MMs00565618

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ccc(cc1)Cn1ccnc1

InChI:

InChI=1/C20H21N3O2/c1-25-19-9-4-16(5-10-19)6-11-20(24)22-18-7-2-17(3-8-18)14-23-13-12-21-15-23/h2-5,7-10,12-13,15H,6,11,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4775 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.61477	SlogP: 3.77767	Reactive groups: 0

Topological Properties
Globularity: 0.0317751	Sterimol/B1: 3.1402	Sterimol/B2: 3.69831	Sterimol/B3: 3.83021
Sterimol/B4: 4.64564	Sterimol/L: 21.5624

Surface and Volume Properties
Accessible surface: 638.43	Positive charged surface: 450.863	Negative charged surface: 187.567	Volume: 335.75
Hydrophobic surface: 538.382	Hydrophilic surface: 100.048

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.