MMsINC Database Search


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MMsINC code: MMs01294690

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Cn1c2c(nc1N1CCCCC1)cccc2)c1ccccc1

InChI:

InChI=1/C20H21N3O/c24-19(16-9-3-1-4-10-16)15-23-18-12-6-5-11-17(18)21-20(23)22-13-7-2-8-14-22/h1,3-6,9-12H,2,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.358 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.08114	SlogP: 4.1759	Reactive groups: 0

Topological Properties
Globularity: 0.110558	Sterimol/B1: 3.59718	Sterimol/B2: 3.85097	Sterimol/B3: 6.09988
Sterimol/B4: 7.44275	Sterimol/L: 14.5853

Surface and Volume Properties
Accessible surface: 568.37	Positive charged surface: 362.555	Negative charged surface: 205.815	Volume: 320.25
Hydrophobic surface: 521.854	Hydrophilic surface: 46.516

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.