MMsINC Database Search


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MMsINC code: MMs00671869

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(CC(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H23N3O2/c1-15-9-11-19(12-17(15)3)29-14-23(28)25-22-13-18(10-8-16(22)2)24-26-20-6-4-5-7-21(20)27-24/h4-13H,14H2,1-3H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.67 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -7.64536	SlogP: 5.17266	Reactive groups: 0

Topological Properties
Globularity: 0.0113589	Sterimol/B1: 2.34395	Sterimol/B2: 3.66009	Sterimol/B3: 6.04154
Sterimol/B4: 7.88514	Sterimol/L: 19.7626

Surface and Volume Properties
Accessible surface: 708.854	Positive charged surface: 420.574	Negative charged surface: 288.28	Volume: 381.875
Hydrophobic surface: 629.128	Hydrophilic surface: 79.726

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.