MMsINC Database Search


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MMsINC code: MMs03164216

Type: Neutral
Formula: C₂₆H₃₃N₃O₂

SMILES:

O=C(N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)CN(C(=O)C)CCCC

InChI:

InChI=1/C26H33N3O2/c1-4-5-15-28(21(3)30)19-26(31)29(18-22-12-10-20(2)11-13-22)16-14-23-17-27-25-9-7-6-8-24(23)25/h6-13,17,27H,4-5,14-16,18-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7221 kcal/mol

Physical Properties
Molecular Weight: 419.569 g/mol	logS: -5.13635	SlogP: 4.96259	Reactive groups: 0

Topological Properties
Globularity: 0.119201	Sterimol/B1: 3.3616	Sterimol/B2: 4.50537	Sterimol/B3: 5.54007
Sterimol/B4: 9.66816	Sterimol/L: 18.575

Surface and Volume Properties
Accessible surface: 753.001	Positive charged surface: 476.374	Negative charged surface: 272.22	Volume: 441.875
Hydrophobic surface: 630.351	Hydrophilic surface: 122.65

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.