MMsINC Database Search


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MMsINC code: MMs01032858

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CNCc1ccc(cc1)C

InChI:

InChI=1/C18H18N2O2/c1-12-6-8-13(9-7-12)10-19-11-15-14-4-2-3-5-16(14)20-17(15)18(21)22/h2-9,19-20H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0576 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.77942	SlogP: 3.99712	Reactive groups: 0

Topological Properties
Globularity: 0.0964783	Sterimol/B1: 2.26795	Sterimol/B2: 4.58196	Sterimol/B3: 5.27125
Sterimol/B4: 6.88914	Sterimol/L: 15.6227

Surface and Volume Properties
Accessible surface: 564.401	Positive charged surface: 332.753	Negative charged surface: 225.947	Volume: 293.5
Hydrophobic surface: 428.658	Hydrophilic surface: 135.743

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.