MMsINC Database Search


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MMsINC code: MMs01891948

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2CC)NCCc1ccccc1

InChI:

InChI=1/C21H25N3O/c1-4-19-18-14-25-21(2,3)12-16(18)17(13-22)20(24-19)23-11-10-15-8-6-5-7-9-15/h5-9H,4,10-12,14H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0623 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -3.88441	SlogP: 4.28789	Reactive groups: 0

Topological Properties
Globularity: 0.057354	Sterimol/B1: 2.56094	Sterimol/B2: 3.1468	Sterimol/B3: 4.11049
Sterimol/B4: 9.39441	Sterimol/L: 18.2133

Surface and Volume Properties
Accessible surface: 622.034	Positive charged surface: 399.188	Negative charged surface: 222.846	Volume: 349.375
Hydrophobic surface: 460.501	Hydrophilic surface: 161.533

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.