MMsINC Database Search


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MMsINC code: MMs03909704

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OC(=O)c1ccc(cc1)CNCc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6444 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.36704	SlogP: 4.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0749461	Sterimol/B1: 3.54296	Sterimol/B2: 4.16499	Sterimol/B3: 4.16646
Sterimol/B4: 4.50561	Sterimol/L: 17.8661

Surface and Volume Properties
Accessible surface: 575.286	Positive charged surface: 367.142	Negative charged surface: 208.144	Volume: 296.5
Hydrophobic surface: 411.602	Hydrophilic surface: 163.684

Pharmacophoric Properties
Hydrogen bond donors: 3	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.