MMsINC Database Search


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MMsINC code: MMs00271352

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(CCn1c2c(nc1CCNC(=O)C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H23N3O2/c1-17(27)24-14-13-23-25-20-10-4-5-11-21(20)26(23)15-16-28-22-12-6-8-18-7-2-3-9-19(18)22/h2-12H,13-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1374 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.46797	SlogP: 4.21347	Reactive groups: 0

Topological Properties
Globularity: 0.13706	Sterimol/B1: 2.11984	Sterimol/B2: 4.55466	Sterimol/B3: 4.86991
Sterimol/B4: 12.2305	Sterimol/L: 16.6649

Surface and Volume Properties
Accessible surface: 671.65	Positive charged surface: 401.282	Negative charged surface: 260.496	Volume: 372.75
Hydrophobic surface: 593.346	Hydrophilic surface: 78.304

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.