MMsINC Database Search


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MMsINC code: MMs00847279

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C18H24N2O2/c1-13-5-2-3-6-16(13)19-18(22)14-8-10-15(11-9-14)20-12-4-7-17(20)21/h8-11,13,16H,2-7,12H2,1H3,(H,19,22)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5643 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.53255	SlogP: 3.1219	Reactive groups: 0

Topological Properties
Globularity: 0.0438714	Sterimol/B1: 2.42836	Sterimol/B2: 2.4364	Sterimol/B3: 4.69184
Sterimol/B4: 5.87104	Sterimol/L: 17.8412

Surface and Volume Properties
Accessible surface: 560.248	Positive charged surface: 386.236	Negative charged surface: 174.012	Volume: 307
Hydrophobic surface: 471.079	Hydrophilic surface: 89.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.