MMsINC Database Search


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MMsINC code: MMs02553190

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(CC)c1cc(ccc1OCC)C(N)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-3-19-15-11-10-14(12-16(15)20-4-2)17(18)13-8-6-5-7-9-13/h5-12,17H,3-4,18H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6798 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.57288	SlogP: 3.6276	Reactive groups: 0

Topological Properties
Globularity: 0.138266	Sterimol/B1: 2.53349	Sterimol/B2: 3.37792	Sterimol/B3: 5.32547
Sterimol/B4: 8.9079	Sterimol/L: 14.0706

Surface and Volume Properties
Accessible surface: 552.174	Positive charged surface: 369.712	Negative charged surface: 182.463	Volume: 284.625
Hydrophobic surface: 443.451	Hydrophilic surface: 108.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.