MMsINC Database Search


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MMsINC code: MMs01162246

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O=C(N(CCC)CC(=O)NCC(=O)Nc1ccccc1)CC(C)C

InChI:

InChI=1/C18H27N3O3/c1-4-10-21(18(24)11-14(2)3)13-17(23)19-12-16(22)20-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6118 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -3.59467	SlogP: 2.026	Reactive groups: 0

Topological Properties
Globularity: 0.0437522	Sterimol/B1: 2.12028	Sterimol/B2: 2.87405	Sterimol/B3: 3.93428
Sterimol/B4: 8.52584	Sterimol/L: 19.5239

Surface and Volume Properties
Accessible surface: 654.948	Positive charged surface: 444.836	Negative charged surface: 210.112	Volume: 341
Hydrophobic surface: 479.478	Hydrophilic surface: 175.47

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.