MMsINC Database Search


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MMsINC code: MMs00396168

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O(CCCNC(=O)C1N(CCC1)C(=O)NCc1ccccc1)CC

InChI:

InChI=1/C18H27N3O3/c1-2-24-13-7-11-19-17(22)16-10-6-12-21(16)18(23)20-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,19,22)(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1569 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.66281	SlogP: 2.1698	Reactive groups: 0

Topological Properties
Globularity: 0.0337751	Sterimol/B1: 3.05436	Sterimol/B2: 3.17549	Sterimol/B3: 4.11291
Sterimol/B4: 7.09939	Sterimol/L: 21.8127

Surface and Volume Properties
Accessible surface: 672.185	Positive charged surface: 491.928	Negative charged surface: 180.257	Volume: 342.5
Hydrophobic surface: 572.074	Hydrophilic surface: 100.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.