MMsINC Database Search


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MMsINC code: MMs01691047

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OC(CN1CCC(CC1)C)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C18H24N2O2/c1-14-6-8-19(9-7-14)11-16(22)12-20-10-15(13-21)17-4-2-3-5-18(17)20/h2-5,10,13-14,16,22H,6-9,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0608 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.53962	SlogP: 2.813	Reactive groups: 1

Topological Properties
Globularity: 0.0930678	Sterimol/B1: 2.29879	Sterimol/B2: 5.3202	Sterimol/B3: 5.32991
Sterimol/B4: 5.40059	Sterimol/L: 16.0685

Surface and Volume Properties
Accessible surface: 562.797	Positive charged surface: 390.212	Negative charged surface: 167.718	Volume: 308
Hydrophobic surface: 436.632	Hydrophilic surface: 126.165

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

MMs01691048
ENAMINE-ZINC06650007