MMsINC Database Search


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MMsINC code: MMs01310734

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C22H21N3O2/c26-22(25-15-13-24(14-16-25)21-11-4-5-12-23-21)18-7-6-10-20(17-18)27-19-8-2-1-3-9-19/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.155 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.13144	SlogP: 3.8363	Reactive groups: 0

Topological Properties
Globularity: 0.104361	Sterimol/B1: 2.55841	Sterimol/B2: 4.20096	Sterimol/B3: 4.35827
Sterimol/B4: 7.79844	Sterimol/L: 17.2894

Surface and Volume Properties
Accessible surface: 630.486	Positive charged surface: 411.179	Negative charged surface: 219.307	Volume: 351.375
Hydrophobic surface: 577.469	Hydrophilic surface: 53.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.