MMsINC Database Search


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MMsINC code: MMs01022747

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)Nc1ccc(N(CC)CC)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.921 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.2855	SlogP: 3.75909	Reactive groups: 0

Topological Properties
Globularity: 0.1025	Sterimol/B1: 2.53111	Sterimol/B2: 4.07845	Sterimol/B3: 5.41023
Sterimol/B4: 8.18456	Sterimol/L: 16.4374

Surface and Volume Properties
Accessible surface: 653.55	Positive charged surface: 431.516	Negative charged surface: 222.034	Volume: 369.125
Hydrophobic surface: 527.664	Hydrophilic surface: 125.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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.