MMsINC Database Search


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MMsINC code: MMs03812215

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(C)c1ccccc1Cn1c(CCC)c(-c2ccc(cc2)C#N)c(C(=O)N)c1C

InChI:

InChI=1/C24H25N3O2/c1-4-7-20-23(18-12-10-17(14-25)11-13-18)22(24(26)28)16(2)27(20)15-19-8-5-6-9-21(19)29-3/h5-6,8-13H,4,7,15H2,1-3H3,(H2,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6252 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.91359	SlogP: 4.70987	Reactive groups: 0

Topological Properties
Globularity: 0.172091	Sterimol/B1: 2.07144	Sterimol/B2: 2.43843	Sterimol/B3: 6.20771
Sterimol/B4: 10.017	Sterimol/L: 17.7258

Surface and Volume Properties
Accessible surface: 659.309	Positive charged surface: 427.909	Negative charged surface: 231.4	Volume: 392.25
Hydrophobic surface: 455.825	Hydrophilic surface: 203.484

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.