MMsINC Database Search


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MMsINC code: MMs02798106

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C18H27N3O2/c1-12(2)14-7-9-15(10-8-14)20-18(23)21-11-5-6-16(21)17(22)19-13(3)4/h7-10,12-13,16H,5-6,11H2,1-4H3,(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)=57.9804 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -4.20593	SlogP: 3.3309	Reactive groups: 0

Topological Properties
Globularity: 0.0493076	Sterimol/B1: 2.38203	Sterimol/B2: 3.77856	Sterimol/B3: 4.39256
Sterimol/B4: 7.66536	Sterimol/L: 17.2376

Surface and Volume Properties
Accessible surface: 622.512	Positive charged surface: 443.344	Negative charged surface: 179.168	Volume: 331
Hydrophobic surface: 488.483	Hydrophilic surface: 134.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.