MMsINC Database Search


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MMsINC code: MMs00447443

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)N1CCCCC1CC)Cc1ccccc1)C

InChI:

InChI=1/C18H26N2O3/c1-3-15-11-7-8-12-20(15)18(22)19-16(17(21)23-2)13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,3,7-8,11-13H2,1-2H3,(H,19,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8388 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.01901	SlogP: 2.74477	Reactive groups: 0

Topological Properties
Globularity: 0.212791	Sterimol/B1: 2.48659	Sterimol/B2: 4.67545	Sterimol/B3: 6.10293
Sterimol/B4: 8.14985	Sterimol/L: 12.1229

Surface and Volume Properties
Accessible surface: 583.662	Positive charged surface: 423.741	Negative charged surface: 159.921	Volume: 323.625
Hydrophobic surface: 516.042	Hydrophilic surface: 67.62

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

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.