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MMsINC code: MMs01522456

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)NC12CCCC2

InChI:

InChI=1/C18H23N3O3/c1-12(2)13-5-7-14(8-6-13)19-15(22)11-21-16(23)18(20-17(21)24)9-3-4-10-18/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6864 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -4.4912	SlogP: 2.6131	Reactive groups: 0

Topological Properties
Globularity: 0.0560649	Sterimol/B1: 3.42801	Sterimol/B2: 4.17226	Sterimol/B3: 4.51885
Sterimol/B4: 4.60778	Sterimol/L: 17.9867

Surface and Volume Properties
Accessible surface: 599.452	Positive charged surface: 402.998	Negative charged surface: 196.454	Volume: 320.625
Hydrophobic surface: 428.132	Hydrophilic surface: 171.32

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

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.