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MMsINC code: MMs01443591

Type: Tautomer
Formula: C₁₉H₂₃N₃O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H23N3O3/c1-14-5-7-16(8-6-14)20-18(23)15(2)21-9-11-22(12-10-21)19(24)17-4-3-13-25-17/h3-8,13,15H,9-12H2,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.375 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.02088	SlogP: 2.37302	Reactive groups: 0

Topological Properties
Globularity: 0.0429612	Sterimol/B1: 3.47855	Sterimol/B2: 3.51005	Sterimol/B3: 4.14195
Sterimol/B4: 6.97688	Sterimol/L: 18.0937

Surface and Volume Properties
Accessible surface: 613.732	Positive charged surface: 391.982	Negative charged surface: 221.75	Volume: 333.875
Hydrophobic surface: 524.383	Hydrophilic surface: 89.349

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01443590
ENAMINE-ZINC03440281