MMsINC Database Search


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MMsINC code: MMs01184766

Type: Neutral
Formula: C₂₃H₃₁N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)C1CCCCC1)C1CCC1

InChI:

InChI=1/C23H31N3O/c1-18-8-5-6-9-20(18)16-25-15-14-24-22(25)17-26(21-12-3-2-4-13-21)23(27)19-10-7-11-19/h5-6,8-9,14-15,19,21H,2-4,7,10-13,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6856 kcal/mol

Physical Properties
Molecular Weight: 365.521 g/mol	logS: -4.29211	SlogP: 5.23402	Reactive groups: 0

Topological Properties
Globularity: 0.262098	Sterimol/B1: 4.77113	Sterimol/B2: 5.47195	Sterimol/B3: 6.1839
Sterimol/B4: 7.13358	Sterimol/L: 13.9564

Surface and Volume Properties
Accessible surface: 628.221	Positive charged surface: 341.101	Negative charged surface: 140.897	Volume: 386.5
Hydrophobic surface: 590.948	Hydrophilic surface: 37.273

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.