MMsINC Database Search


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MMsINC code: MMs02686301

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)Cc1ccccc1)C

InChI:

InChI=1/C18H21NO2/c1-3-21-17-11-9-16(10-12-17)14(2)19-18(20)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8738 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.06518	SlogP: 3.60067	Reactive groups: 0

Topological Properties
Globularity: 0.0600914	Sterimol/B1: 2.27416	Sterimol/B2: 3.35078	Sterimol/B3: 4.05898
Sterimol/B4: 6.16816	Sterimol/L: 18.9597

Surface and Volume Properties
Accessible surface: 579.799	Positive charged surface: 370.557	Negative charged surface: 209.242	Volume: 299.25
Hydrophobic surface: 499.34	Hydrophilic surface: 80.459

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.