MMsINC Database Search


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MMsINC code: MMs01133120

Type: Neutral
Formula: C₂₆H₃₇N₃O₂

SMILES:

O=C(N(CC)CC)c1cc(NC(=O)c2ccc(cc2)CCCCCC)ccc1N(C)C

InChI:

InChI=1/C26H37N3O2/c1-6-9-10-11-12-20-13-15-21(16-14-20)25(30)27-22-17-18-24(28(4)5)23(19-22)26(31)29(7-2)8-3/h13-19H,6-12H2,1-5H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.707 kcal/mol

Physical Properties
Molecular Weight: 423.601 g/mol	logS: -7.02686	SlogP: 5.60967	Reactive groups: 0

Topological Properties
Globularity: 0.0429303	Sterimol/B1: 3.34061	Sterimol/B2: 4.36497	Sterimol/B3: 4.87907
Sterimol/B4: 7.03292	Sterimol/L: 22.4915

Surface and Volume Properties
Accessible surface: 804.369	Positive charged surface: 588.798	Negative charged surface: 215.571	Volume: 453.875
Hydrophobic surface: 680.832	Hydrophilic surface: 123.537

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.