MMsINC Database Search


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MMsINC code: MMs01177821

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)CCc1ccccc1)c1nn(C)c(c1)C

InChI:

InChI=1/C21H23N3O/c1-17-15-20(22-23(17)2)21(25)24(16-19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18/h3-12,15H,13-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0625 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.81865	SlogP: 4.23919	Reactive groups: 0

Topological Properties
Globularity: 0.121666	Sterimol/B1: 2.33089	Sterimol/B2: 3.58404	Sterimol/B3: 4.07574
Sterimol/B4: 11.5173	Sterimol/L: 13.9739

Surface and Volume Properties
Accessible surface: 593.788	Positive charged surface: 364.284	Negative charged surface: 229.504	Volume: 347.875
Hydrophobic surface: 549.935	Hydrophilic surface: 43.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.