MMsINC Database Search


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MMsINC code: MMs00751947

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1cc(ccc1)CC

InChI:

InChI=1/C23H21N3O2/c1-2-16-7-5-10-19(13-16)28-15-22(27)24-18-9-6-8-17(14-18)23-25-20-11-3-4-12-21(20)26-23/h3-14H,2,15H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2659 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.52619	SlogP: 4.80977	Reactive groups: 0

Topological Properties
Globularity: 0.0248314	Sterimol/B1: 2.19871	Sterimol/B2: 4.20332	Sterimol/B3: 4.86388
Sterimol/B4: 8.53971	Sterimol/L: 19.0378

Surface and Volume Properties
Accessible surface: 688.499	Positive charged surface: 412.695	Negative charged surface: 275.804	Volume: 366.75
Hydrophobic surface: 577.628	Hydrophilic surface: 110.871

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.