MMsINC Database Search


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MMsINC code: MMs00628580

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-14(16-6-4-3-5-7-16)19-18(20)13-10-15-8-11-17(21-2)12-9-15/h3-9,11-12,14H,10,13H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4476 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.61989	SlogP: 3.60067	Reactive groups: 0

Topological Properties
Globularity: 0.0626657	Sterimol/B1: 2.24689	Sterimol/B2: 2.42541	Sterimol/B3: 5.18232
Sterimol/B4: 6.38698	Sterimol/L: 18.5273

Surface and Volume Properties
Accessible surface: 578.157	Positive charged surface: 373.372	Negative charged surface: 204.784	Volume: 297
Hydrophobic surface: 512.668	Hydrophilic surface: 65.489

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.