MMsINC Database Search


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MMsINC code: MMs02654236

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NC1CC1)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C21H21N3O/c1-14-8-9-16(12-15(14)2)19-13-20(21(25)22-17-10-11-17)24(23-19)18-6-4-3-5-7-18/h3-9,12-13,17H,10-11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3002 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -5.73324	SlogP: 4.04834	Reactive groups: 0

Topological Properties
Globularity: 0.0315524	Sterimol/B1: 3.00286	Sterimol/B2: 3.03797	Sterimol/B3: 4.34165
Sterimol/B4: 8.23885	Sterimol/L: 15.7218

Surface and Volume Properties
Accessible surface: 629.309	Positive charged surface: 368.538	Negative charged surface: 260.771	Volume: 340.25
Hydrophobic surface: 536.619	Hydrophilic surface: 92.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.