MMsINC Database Search


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MMsINC code: MMs00396664

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O(CCCNC(=O)C1N(CCC1)C(=O)Nc1ccc(cc1)C)CC

InChI:

InChI=1/C18H27N3O3/c1-3-24-13-5-11-19-17(22)16-6-4-12-21(16)18(23)20-15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H,19,22)(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7182 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -3.19269	SlogP: 2.53412	Reactive groups: 0

Topological Properties
Globularity: 0.0314874	Sterimol/B1: 2.79166	Sterimol/B2: 3.4008	Sterimol/B3: 4.44461
Sterimol/B4: 8.76192	Sterimol/L: 19.1759

Surface and Volume Properties
Accessible surface: 666.284	Positive charged surface: 497.788	Negative charged surface: 168.496	Volume: 339.875
Hydrophobic surface: 577.635	Hydrophilic surface: 88.649

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.