MMsINC Database Search


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MMsINC code: MMs03161542

Type: Neutral
Formula: C₁₈H₂₇N₃O₄

SMILES:

o1ccc(C(=O)N(CCC(=O)NC2CCCCNC2=O)CCC)c1C

InChI:

InChI=1/C18H27N3O4/c1-3-10-21(18(24)14-8-12-25-13(14)2)11-7-16(22)20-15-6-4-5-9-19-17(15)23/h8,12,15H,3-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1128 kcal/mol

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -2.84725	SlogP: 1.61522	Reactive groups: 0

Topological Properties
Globularity: 0.143169	Sterimol/B1: 2.31229	Sterimol/B2: 3.3995	Sterimol/B3: 4.88893
Sterimol/B4: 8.4952	Sterimol/L: 14.8482

Surface and Volume Properties
Accessible surface: 607.443	Positive charged surface: 401.628	Negative charged surface: 205.815	Volume: 340.625
Hydrophobic surface: 460.229	Hydrophilic surface: 147.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.