MMsINC Database Search


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MMsINC code: MMs01066925

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)CC)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H23N3O/c1-4-24(14-17-8-6-5-7-9-17)21(25)20-13-19(22-23-20)18-11-10-15(2)16(3)12-18/h5-13H,4,14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.784 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.45211	SlogP: 4.62224	Reactive groups: 0

Topological Properties
Globularity: 0.0453061	Sterimol/B1: 2.32475	Sterimol/B2: 3.0872	Sterimol/B3: 4.49763
Sterimol/B4: 8.31631	Sterimol/L: 17.831

Surface and Volume Properties
Accessible surface: 614.232	Positive charged surface: 362.464	Negative charged surface: 251.769	Volume: 340.875
Hydrophobic surface: 525.488	Hydrophilic surface: 88.744

Pharmacophoric Properties
Hydrogen bond donors: 2	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.