MMsINC Database Search


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MMsINC code: MMs02641366

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)N(Cc1ccccc1)C)cccc2

InChI:

InChI=1/C21H23N3O2/c1-23(15-16-7-3-2-4-8-16)20(25)17-11-13-24(14-12-17)21-22-18-9-5-6-10-19(18)26-21/h2-10,17H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5393 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.68738	SlogP: 3.9692	Reactive groups: 0

Topological Properties
Globularity: 0.0458828	Sterimol/B1: 2.37792	Sterimol/B2: 3.33953	Sterimol/B3: 4.24184
Sterimol/B4: 6.3258	Sterimol/L: 19.4141

Surface and Volume Properties
Accessible surface: 619.313	Positive charged surface: 419.41	Negative charged surface: 199.902	Volume: 345.875
Hydrophobic surface: 543.01	Hydrophilic surface: 76.303

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.