MMsINC Database Search


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MMsINC code: MMs00264436

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CCCn1c2c(nc1CO)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O2/c1-14-7-9-15(10-8-14)22-12-4-11-20-17-6-3-2-5-16(17)19-18(20)13-21/h2-3,5-10,21H,4,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0483 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.82184	SlogP: 3.83892	Reactive groups: 0

Topological Properties
Globularity: 0.0522176	Sterimol/B1: 3.23436	Sterimol/B2: 4.40929	Sterimol/B3: 4.84454
Sterimol/B4: 5.99118	Sterimol/L: 17.6845

Surface and Volume Properties
Accessible surface: 581.143	Positive charged surface: 371.091	Negative charged surface: 210.051	Volume: 299.375
Hydrophobic surface: 493.034	Hydrophilic surface: 88.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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.