MMsINC Database Search


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MMsINC code: MMs02085869

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NCc1ccccc1

InChI:

InChI=1/C22H23N3O2/c1-27-19-11-9-18(10-12-19)21-20-8-5-13-24(20)14-15-25(21)22(26)23-16-17-6-3-2-4-7-17/h2-13,21H,14-16H2,1H3,(H,23,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.441 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -3.49141	SlogP: 4.4398	Reactive groups: 0

Topological Properties
Globularity: 0.192549	Sterimol/B1: 2.35081	Sterimol/B2: 4.49081	Sterimol/B3: 5.05738
Sterimol/B4: 11.1612	Sterimol/L: 13.925

Surface and Volume Properties
Accessible surface: 637.268	Positive charged surface: 415.018	Negative charged surface: 222.25	Volume: 361.125
Hydrophobic surface: 565.348	Hydrophilic surface: 71.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.