MMsINC Database Search


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MMsINC code: MMs03154010

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

n1cc(n(C)c1NCc1ccc(cc1)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C20H23N3/c1-14-5-8-17(9-6-14)12-21-20-22-13-19(23(20)4)18-10-7-15(2)16(3)11-18/h5-11,13H,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7272 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -5.86615	SlogP: 5.25006	Reactive groups: 0

Topological Properties
Globularity: 0.0284694	Sterimol/B1: 3.29972	Sterimol/B2: 3.4035	Sterimol/B3: 3.99629
Sterimol/B4: 5.16511	Sterimol/L: 19.5263

Surface and Volume Properties
Accessible surface: 609.592	Positive charged surface: 406.153	Negative charged surface: 203.439	Volume: 326
Hydrophobic surface: 567.73	Hydrophilic surface: 41.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.