MMsINC Database Search


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MMsINC code: MMs03183774

Type: Neutral
Formula: C₁₈H₂₉N₃O₂

SMILES:

O=C(N(CCC)CC(=O)N(Cc1n(ccc1)C)C1CC1)C(C)C

InChI:

InChI=1/C18H29N3O2/c1-5-10-20(18(23)14(2)3)13-17(22)21(15-8-9-15)12-16-7-6-11-19(16)4/h6-7,11,14-15H,5,8-10,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3055 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -1.47401	SlogP: 3.0363	Reactive groups: 0

Topological Properties
Globularity: 0.202145	Sterimol/B1: 3.39973	Sterimol/B2: 3.75243	Sterimol/B3: 5.51972
Sterimol/B4: 7.13607	Sterimol/L: 15.06

Surface and Volume Properties
Accessible surface: 570.586	Positive charged surface: 404.9	Negative charged surface: 165.686	Volume: 339.375
Hydrophobic surface: 424.748	Hydrophilic surface: 145.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.