MMsINC Database Search


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MMsINC code: MMs00489465

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(Nc1cc(cc(c1)C)C)C1N(CCC1)C(=O)C(C)(C)C

InChI:

InChI=1/C18H26N2O2/c1-12-9-13(2)11-14(10-12)19-16(21)15-7-6-8-20(15)17(22)18(3,4)5/h9-11,15H,6-8H2,1-5H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.026 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.76644	SlogP: 3.27904	Reactive groups: 0

Topological Properties
Globularity: 0.123732	Sterimol/B1: 2.58365	Sterimol/B2: 4.63071	Sterimol/B3: 5.20274
Sterimol/B4: 5.7118	Sterimol/L: 15.6005

Surface and Volume Properties
Accessible surface: 579.101	Positive charged surface: 390.864	Negative charged surface: 188.237	Volume: 315.375
Hydrophobic surface: 482.894	Hydrophilic surface: 96.207

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.