MMsINC Database Search


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MMsINC code: MMs02797909

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)c1cccnc1Nc1cccc(C)c1C

InChI:

InChI=1/C20H25N3O/c1-14-8-6-12-18(15(14)2)23-19-17(11-7-13-21-19)20(24)22-16-9-4-3-5-10-16/h6-8,11-13,16H,3-5,9-10H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4893 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -4.30998	SlogP: 4.50454	Reactive groups: 0

Topological Properties
Globularity: 0.0401268	Sterimol/B1: 2.23358	Sterimol/B2: 2.94667	Sterimol/B3: 3.58207
Sterimol/B4: 9.35056	Sterimol/L: 16.5007

Surface and Volume Properties
Accessible surface: 600.856	Positive charged surface: 422.669	Negative charged surface: 178.187	Volume: 330.25
Hydrophobic surface: 566.415	Hydrophilic surface: 34.441

Pharmacophoric Properties
Hydrogen bond donors: 2	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.