MMsINC Database Search


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MMsINC code: MMs00335529

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CCCC(=O)NC1CCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O2/c1-13-9-11-14(12-10-13)18-20-17(23-21-18)8-4-7-16(22)19-15-5-2-3-6-15/h9-12,15H,2-8H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5956 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.90486	SlogP: 3.42649	Reactive groups: 0

Topological Properties
Globularity: 0.0342037	Sterimol/B1: 2.55533	Sterimol/B2: 3.49123	Sterimol/B3: 4.01362
Sterimol/B4: 5.69281	Sterimol/L: 20.8921

Surface and Volume Properties
Accessible surface: 620.936	Positive charged surface: 417.102	Negative charged surface: 203.834	Volume: 317.75
Hydrophobic surface: 532.817	Hydrophilic surface: 88.119

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.