MMsINC Database Search


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MMsINC code: MMs03163882

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)N(CCC)CCC)c1nccnc1

InChI:

InChI=1/C21H28N4O2/c1-3-13-24(14-4-2)20(26)10-15-25(17-18-8-6-5-7-9-18)21(27)19-16-22-11-12-23-19/h5-9,11-12,16H,3-4,10,13-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0261 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -1.83602	SlogP: 3.4241	Reactive groups: 0

Topological Properties
Globularity: 0.215209	Sterimol/B1: 2.06757	Sterimol/B2: 2.53186	Sterimol/B3: 7.9875
Sterimol/B4: 9.37747	Sterimol/L: 16.4901

Surface and Volume Properties
Accessible surface: 655.555	Positive charged surface: 469.453	Negative charged surface: 186.102	Volume: 381.625
Hydrophobic surface: 535.108	Hydrophilic surface: 120.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.