MMsINC Database Search


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MMsINC code: MMs00335448

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCC=C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H23N3O2/c1-5-12-19-15(22)10-11-16-20-17(21-23-16)13-6-8-14(9-7-13)18(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2251 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.78906	SlogP: 3.26887	Reactive groups: 0

Topological Properties
Globularity: 0.0341806	Sterimol/B1: 2.14492	Sterimol/B2: 3.07433	Sterimol/B3: 4.91229
Sterimol/B4: 5.31064	Sterimol/L: 20.7986

Surface and Volume Properties
Accessible surface: 621.005	Positive charged surface: 392.375	Negative charged surface: 228.63	Volume: 320.5
Hydrophobic surface: 412.902	Hydrophilic surface: 208.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.