MMsINC Database Search


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MMsINC code: MMs01159836

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(NCCc1ccccc1)c1cc(NC(=O)C)ccc1N1CCCC1

InChI:

InChI=1/C21H25N3O2/c1-16(25)23-18-9-10-20(24-13-5-6-14-24)19(15-18)21(26)22-12-11-17-7-3-2-4-8-17/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.554 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.04962	SlogP: 3.21767	Reactive groups: 0

Topological Properties
Globularity: 0.0643573	Sterimol/B1: 1.969	Sterimol/B2: 3.55097	Sterimol/B3: 3.75704
Sterimol/B4: 12.0535	Sterimol/L: 16.4019

Surface and Volume Properties
Accessible surface: 658.663	Positive charged surface: 448.127	Negative charged surface: 210.535	Volume: 356
Hydrophobic surface: 560.266	Hydrophilic surface: 98.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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.