MMsINC Database Search


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MMsINC code: MMs00843259

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCC(C)C

InChI:

InChI=1/C18H26N2O2/c1-14(2)10-12-19-18(22)16-8-9-17(21)20(16)13-11-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.507 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.45101	SlogP: 2.38237	Reactive groups: 0

Topological Properties
Globularity: 0.0553251	Sterimol/B1: 2.13007	Sterimol/B2: 4.8134	Sterimol/B3: 4.93754
Sterimol/B4: 6.48856	Sterimol/L: 17.7229

Surface and Volume Properties
Accessible surface: 604.333	Positive charged surface: 401.091	Negative charged surface: 203.243	Volume: 321.375
Hydrophobic surface: 493.661	Hydrophilic surface: 110.672

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