MMsINC Database Search


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MMsINC code: MMs02307738

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CN(CC)CC)cc1)CCCCC

InChI:

InChI=1/C18H28N2O3/c1-4-7-8-13-23-18(22)15-9-11-16(12-10-15)19-17(21)14-20(5-2)6-3/h9-12H,4-8,13-14H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4663 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -4.08043	SlogP: 3.3139	Reactive groups: 0

Topological Properties
Globularity: 0.0299715	Sterimol/B1: 3.23549	Sterimol/B2: 3.79038	Sterimol/B3: 4.05888
Sterimol/B4: 4.47135	Sterimol/L: 22.2482

Surface and Volume Properties
Accessible surface: 664.966	Positive charged surface: 482.212	Negative charged surface: 182.754	Volume: 338.75
Hydrophobic surface: 521.694	Hydrophilic surface: 143.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02307739
NCID-ZINC01671701