MMsINC Database Search


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MMsINC code: MMs02521481

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(CC1)(C(=O)NC1CCCC1)C

InChI:

InChI=1/C18H24N2O2/c1-18(17(22)19-15-9-5-6-10-15)12-11-16(21)20(18)13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,19,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2851 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.11325	SlogP: 2.8929	Reactive groups: 0

Topological Properties
Globularity: 0.316455	Sterimol/B1: 2.38715	Sterimol/B2: 4.26452	Sterimol/B3: 5.74347
Sterimol/B4: 6.10155	Sterimol/L: 11.692

Surface and Volume Properties
Accessible surface: 491.945	Positive charged surface: 332.958	Negative charged surface: 158.987	Volume: 308.875
Hydrophobic surface: 415.59	Hydrophilic surface: 76.355

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.