MMsINC Database Search


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MMsINC code: MMs00895406

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCCOCC

InChI:

InChI=1/C18H26N2O3/c1-3-23-12-4-11-19-18(22)16-9-10-17(21)20(16)13-15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0542 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.97566	SlogP: 2.29522	Reactive groups: 0

Topological Properties
Globularity: 0.0514675	Sterimol/B1: 2.96049	Sterimol/B2: 4.16342	Sterimol/B3: 4.36837
Sterimol/B4: 7.69922	Sterimol/L: 18.8302

Surface and Volume Properties
Accessible surface: 635.639	Positive charged surface: 454.161	Negative charged surface: 181.478	Volume: 330.625
Hydrophobic surface: 534.778	Hydrophilic surface: 100.861

Pharmacophoric Properties
Hydrogen bond donors: 1	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.