MMsINC Database Search


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MMsINC code: MMs00239857

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)c1ccc(nc1)Nc1ccc(cc1C)C

InChI:

InChI=1/C20H25N3O/c1-14-8-10-18(15(2)12-14)23-19-11-9-16(13-21-19)20(24)22-17-6-4-3-5-7-17/h8-13,17H,3-7H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3164 kcal/mol

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

Topological Properties
Globularity: 0.0335909	Sterimol/B1: 2.15037	Sterimol/B2: 3.24831	Sterimol/B3: 3.33536
Sterimol/B4: 8.2794	Sterimol/L: 18.2467

Surface and Volume Properties
Accessible surface: 612.84	Positive charged surface: 427.097	Negative charged surface: 185.742	Volume: 334.875
Hydrophobic surface: 558.125	Hydrophilic surface: 54.715

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.