MMsINC Database Search


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MMsINC code: MMs00520327

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)CCc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.059 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.47075	SlogP: 3.10917	Reactive groups: 0

Topological Properties
Globularity: 0.0512277	Sterimol/B1: 2.43386	Sterimol/B2: 3.57719	Sterimol/B3: 3.86427
Sterimol/B4: 6.81449	Sterimol/L: 19.0817

Surface and Volume Properties
Accessible surface: 619.741	Positive charged surface: 409.277	Negative charged surface: 210.464	Volume: 331.75
Hydrophobic surface: 539.771	Hydrophilic surface: 79.97

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.