MMsINC Database Search


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MMsINC code: MMs01173851

Type: Neutral
Formula: C₁₈H₂₇N₃O₄

SMILES:

O(CCN(C(=O)CCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C18H27N3O4/c1-4-5-18(24)21(10-11-25-3)13-17(23)19-12-16(22)20-15-8-6-14(2)7-9-15/h6-9H,4-5,10-13H2,1-3H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1868 kcal/mol

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -3.16703	SlogP: 1.32482	Reactive groups: 0

Topological Properties
Globularity: 0.06867	Sterimol/B1: 2.32548	Sterimol/B2: 2.89815	Sterimol/B3: 4.93801
Sterimol/B4: 10.3974	Sterimol/L: 17.9409

Surface and Volume Properties
Accessible surface: 684.836	Positive charged surface: 503.154	Negative charged surface: 181.682	Volume: 349.625
Hydrophobic surface: 543.904	Hydrophilic surface: 140.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.