MMsINC Database Search


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MMsINC code: MMs01145869

Type: Neutral
Formula: C₂₆H₃₂N₂O₂

SMILES:

O(Cc1ccccc1)CC(=O)N(Cc1n(ccc1)Cc1ccccc1)C(C(C)C)C

InChI:

InChI=1/C26H32N2O2/c1-21(2)22(3)28(26(29)20-30-19-24-13-8-5-9-14-24)18-25-15-10-16-27(25)17-23-11-6-4-7-12-23/h4-16,21-22H,17-20H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.829 kcal/mol

Physical Properties
Molecular Weight: 404.554 g/mol	logS: -4.65157	SlogP: 5.9255	Reactive groups: 0

Topological Properties
Globularity: 0.068947	Sterimol/B1: 2.7601	Sterimol/B2: 2.78857	Sterimol/B3: 4.86514
Sterimol/B4: 8.80948	Sterimol/L: 19.7005

Surface and Volume Properties
Accessible surface: 703.934	Positive charged surface: 425.147	Negative charged surface: 278.788	Volume: 430.5
Hydrophobic surface: 596.502	Hydrophilic surface: 107.432

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.