MMsINC Database Search


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MMsINC code: MMs00159383

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H21N3O2/c27-22(20-10-8-19(9-11-20)18-5-2-1-3-6-18)25-13-15-26(16-14-25)23(28)21-7-4-12-24-17-21/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.453 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -4.57658	SlogP: 3.3468	Reactive groups: 0

Topological Properties
Globularity: 0.0574105	Sterimol/B1: 3.12954	Sterimol/B2: 3.60403	Sterimol/B3: 4.59133
Sterimol/B4: 7.51187	Sterimol/L: 17.171

Surface and Volume Properties
Accessible surface: 632.75	Positive charged surface: 386.083	Negative charged surface: 235.853	Volume: 359.25
Hydrophobic surface: 550.863	Hydrophilic surface: 81.887

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.