MMsINC Database Search


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MMsINC code: MMs01503434

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C18H25N3O3/c1-11(2)13(4)19-15(22)10-21-16(23)18(5,20-17(21)24)14-8-6-12(3)7-9-14/h6-9,11,13H,10H2,1-5H3,(H,19,22)(H,20,24)/t13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7943 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.83405	SlogP: 2.23422	Reactive groups: 0

Topological Properties
Globularity: 0.0695084	Sterimol/B1: 2.39472	Sterimol/B2: 3.12272	Sterimol/B3: 5.27851
Sterimol/B4: 5.54232	Sterimol/L: 18.8824

Surface and Volume Properties
Accessible surface: 607.203	Positive charged surface: 380.01	Negative charged surface: 227.193	Volume: 331.875
Hydrophobic surface: 416.836	Hydrophilic surface: 190.367

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

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.