MMsINC Database Search


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MMsINC code: MMs03042820

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

OC(=O)c1c2c([nH]c(-c3cc(N(C)C)ccc3)c2CCCCN)c(cc1)C

InChI:

InChI=1/C22H27N3O2/c1-14-10-11-18(22(26)27)19-17(9-4-5-12-23)21(24-20(14)19)15-7-6-8-16(13-15)25(2)3/h6-8,10-11,13,24H,4-5,9,12,23H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2086 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.25717	SlogP: 4.18889	Reactive groups: 0

Topological Properties
Globularity: 0.128657	Sterimol/B1: 2.01316	Sterimol/B2: 3.41986	Sterimol/B3: 4.98925
Sterimol/B4: 12.4679	Sterimol/L: 15.2079

Surface and Volume Properties
Accessible surface: 658.327	Positive charged surface: 484.48	Negative charged surface: 168.739	Volume: 369.875
Hydrophobic surface: 507.73	Hydrophilic surface: 150.597

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.