MMsINC Database Search


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MMsINC code: MMs00870931

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)CCc1ccccc1)c2C

InChI:

InChI=1/C24H21NO3/c1-16-22-18(14-25(15-27-22)12-11-17-7-3-2-4-8-17)13-21-19-9-5-6-10-20(19)24(26)28-23(16)21/h2-10,13H,11-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.3 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.45757	SlogP: 4.85559	Reactive groups: 0

Topological Properties
Globularity: 0.0289838	Sterimol/B1: 1.969	Sterimol/B2: 3.40341	Sterimol/B3: 3.52026
Sterimol/B4: 8.96725	Sterimol/L: 19.6078

Surface and Volume Properties
Accessible surface: 635.412	Positive charged surface: 379.649	Negative charged surface: 245.912	Volume: 361
Hydrophobic surface: 557.225	Hydrophilic surface: 78.187

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: 0

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Ions/Tautomers related molecules: no related molecules available.