MMsINC Database Search


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MMsINC code: MMs02797945

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(N1CCCCC1)c1cccnc1Nc1cc2CCCc2cc1

InChI:

InChI=1/C20H23N3O/c24-20(23-12-2-1-3-13-23)18-8-5-11-21-19(18)22-17-10-9-15-6-4-7-16(15)14-17/h5,8-11,14H,1-4,6-7,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5368 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.21363	SlogP: 3.93994	Reactive groups: 0

Topological Properties
Globularity: 0.0871426	Sterimol/B1: 2.43122	Sterimol/B2: 3.43508	Sterimol/B3: 4.54695
Sterimol/B4: 8.46311	Sterimol/L: 16.1842

Surface and Volume Properties
Accessible surface: 587.08	Positive charged surface: 429.922	Negative charged surface: 157.159	Volume: 326
Hydrophobic surface: 547.104	Hydrophilic surface: 39.976

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.