MMsINC Database Search


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MMsINC code: MMs01127226

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(NC(C)C)c1cc(NC(=O)C)ccc1N1CCc2c(C1)cccc2

InChI:

InChI=1/C21H25N3O2/c1-14(2)22-21(26)19-12-18(23-15(3)25)8-9-20(19)24-11-10-16-6-4-5-7-17(16)13-24/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.599 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.27406	SlogP: 3.61227	Reactive groups: 0

Topological Properties
Globularity: 0.11022	Sterimol/B1: 2.92032	Sterimol/B2: 2.92374	Sterimol/B3: 5.40677
Sterimol/B4: 9.88647	Sterimol/L: 17.0192

Surface and Volume Properties
Accessible surface: 637.751	Positive charged surface: 423.299	Negative charged surface: 214.452	Volume: 353.125
Hydrophobic surface: 516.563	Hydrophilic surface: 121.188

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.