MMsINC Database Search


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MMsINC code: MMs02798498

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(CC)c1ccccc1Nc1ncc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C22H23N3O2/c1-2-27-20-11-7-6-10-19(20)25-21-13-12-18(16-24-21)22(26)23-15-14-17-8-4-3-5-9-17/h3-13,16H,2,14-15H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5565 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.41141	SlogP: 4.19637	Reactive groups: 0

Topological Properties
Globularity: 0.0339256	Sterimol/B1: 2.8391	Sterimol/B2: 3.27075	Sterimol/B3: 4.38812
Sterimol/B4: 7.07425	Sterimol/L: 22.1486

Surface and Volume Properties
Accessible surface: 690.571	Positive charged surface: 447.722	Negative charged surface: 242.849	Volume: 363.25
Hydrophobic surface: 590.64	Hydrophilic surface: 99.931

Pharmacophoric Properties
Hydrogen bond donors: 2	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.