MMsINC Database Search


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MMsINC code: MMs00842481

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C20H21N3O2/c24-19(21-14-15-6-2-1-3-7-15)16-10-12-23(13-11-16)20-22-17-8-4-5-9-18(17)25-20/h1-9,16H,10-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3499 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.79337	SlogP: 3.627	Reactive groups: 0

Topological Properties
Globularity: 0.0379366	Sterimol/B1: 2.55595	Sterimol/B2: 3.22132	Sterimol/B3: 4.10976
Sterimol/B4: 6.43677	Sterimol/L: 19.5981

Surface and Volume Properties
Accessible surface: 624.484	Positive charged surface: 406.361	Negative charged surface: 218.123	Volume: 328.25
Hydrophobic surface: 533.451	Hydrophilic surface: 91.033

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.