MMsINC Database Search


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MMsINC code: MMs00460019

Type: Neutral
Formula: C₂₇H₃₈N₂O₂

SMILES:

O1CCC(CC1(C)C)(Cc1ccccc1)CCN(Cc1ccc(N(C)C)cc1)C(=O)C

InChI:

InChI=1/C27H38N2O2/c1-22(30)29(20-24-11-13-25(14-12-24)28(4)5)17-15-27(16-18-31-26(2,3)21-27)19-23-9-7-6-8-10-23/h6-14H,15-21H2,1-5H3/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.66 kcal/mol

Physical Properties
Molecular Weight: 422.613 g/mol	logS: -5.00471	SlogP: 5.57567	Reactive groups: 0

Topological Properties
Globularity: 0.155666	Sterimol/B1: 2.36935	Sterimol/B2: 3.27928	Sterimol/B3: 7.51193
Sterimol/B4: 7.9259	Sterimol/L: 17.7555

Surface and Volume Properties
Accessible surface: 699.32	Positive charged surface: 505.281	Negative charged surface: 194.039	Volume: 445.75
Hydrophobic surface: 634.742	Hydrophilic surface: 64.578

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.