MMsINC Database Search


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MMsINC code: MMs00790458

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(N(CC)C1CCCCC1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C18H26N2O2/c1-3-17(21)19-15-12-10-14(11-13-15)18(22)20(4-2)16-8-6-5-7-9-16/h10-13,16H,3-9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7776 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.63459	SlogP: 3.8299	Reactive groups: 0

Topological Properties
Globularity: 0.0475046	Sterimol/B1: 2.88549	Sterimol/B2: 3.08828	Sterimol/B3: 4.05689
Sterimol/B4: 6.14075	Sterimol/L: 18.377

Surface and Volume Properties
Accessible surface: 572.128	Positive charged surface: 408.162	Negative charged surface: 163.966	Volume: 313.125
Hydrophobic surface: 471.296	Hydrophilic surface: 100.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.