MMsINC Database Search


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MMsINC code: MMs00161891

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)Cc1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H23N3O2/c26-22(17-27-21-6-5-19-3-1-2-4-20(19)15-21)25-13-11-24(12-14-25)16-18-7-9-23-10-8-18/h1-10,15H,11-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.275 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -3.93621	SlogP: 3.2244	Reactive groups: 0

Topological Properties
Globularity: 0.0243068	Sterimol/B1: 3.34658	Sterimol/B2: 3.38807	Sterimol/B3: 3.99962
Sterimol/B4: 6.6559	Sterimol/L: 20.0525

Surface and Volume Properties
Accessible surface: 656.907	Positive charged surface: 447.991	Negative charged surface: 197.845	Volume: 358.875
Hydrophobic surface: 589.611	Hydrophilic surface: 67.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00161892
ASINEX-ZINC00782999