MMsINC Database Search


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MMsINC code: MMs00195542

Type: Neutral
Formula: C₂₇H₃₈N₂O₂

SMILES:

O1CCC(CC1(C)C)(CCN(Cc1ccc(N(C)C)cc1)C(=O)CC)c1ccccc1

InChI:

InChI=1/C27H38N2O2/c1-6-25(30)29(20-22-12-14-24(15-13-22)28(4)5)18-16-27(23-10-8-7-9-11-23)17-19-31-26(2,3)21-27/h7-15H,6,16-21H2,1-5H3/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.291 kcal/mol

Physical Properties
Molecular Weight: 422.613 g/mol	logS: -4.69126	SlogP: 5.6747	Reactive groups: 0

Topological Properties
Globularity: 0.254213	Sterimol/B1: 2.14594	Sterimol/B2: 3.22076	Sterimol/B3: 7.33329
Sterimol/B4: 11.1461	Sterimol/L: 15.619

Surface and Volume Properties
Accessible surface: 704.084	Positive charged surface: 506.577	Negative charged surface: 197.506	Volume: 445.875
Hydrophobic surface: 623.517	Hydrophilic surface: 80.567

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.