MMsINC Database Search


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MMsINC code: MMs02253545

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(=O)c1c(Nc2cc(ccc2C)C)c(ccc1C)C)C

InChI:

InChI=1/C18H21NO2/c1-11-6-7-12(2)15(10-11)19-17-14(4)9-8-13(3)16(17)18(20)21-5/h6-10,19H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0229 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.65571	SlogP: 4.45048	Reactive groups: 0

Topological Properties
Globularity: 0.380255	Sterimol/B1: 2.27516	Sterimol/B2: 3.18966	Sterimol/B3: 7.43653
Sterimol/B4: 7.83971	Sterimol/L: 12.3486

Surface and Volume Properties
Accessible surface: 535.203	Positive charged surface: 351.952	Negative charged surface: 183.251	Volume: 297.125
Hydrophobic surface: 504.889	Hydrophilic surface: 30.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.