MMsINC Database Search


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MMsINC code: MMs03185309

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O(CCNC(=O)C1N(CCC1)C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C16H23N3O3/c1-12-5-7-13(8-6-12)18-16(21)19-10-3-4-14(19)15(20)17-9-11-22-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.426 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.66371	SlogP: 1.75392	Reactive groups: 0

Topological Properties
Globularity: 0.0461916	Sterimol/B1: 2.34666	Sterimol/B2: 3.12616	Sterimol/B3: 3.50145
Sterimol/B4: 8.40393	Sterimol/L: 18.2333

Surface and Volume Properties
Accessible surface: 605.888	Positive charged surface: 450.544	Negative charged surface: 155.344	Volume: 304.75
Hydrophobic surface: 538.144	Hydrophilic surface: 67.744

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.