MMsINC Database Search


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MMsINC code: MMs00804965

Type: Ionized
Formula: C₂₁H₂₉N₂O₃+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1OC)c1ccccc1C

InChI:

InChI=1/C21H28N2O3/c1-17-7-3-5-9-20(17)26-16-18(24)15-22-11-13-23(14-12-22)19-8-4-6-10-21(19)25-2/h3-10,18,24H,11-16H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.743 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -3.18766	SlogP: 1.14842	Reactive groups: 0

Topological Properties
Globularity: 0.0643422	Sterimol/B1: 2.16332	Sterimol/B2: 4.29671	Sterimol/B3: 4.81122
Sterimol/B4: 6.38528	Sterimol/L: 20.8614

Surface and Volume Properties
Accessible surface: 663.623	Positive charged surface: 496.382	Negative charged surface: 167.241	Volume: 374.125
Hydrophobic surface: 609.073	Hydrophilic surface: 54.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00804964
CHEMBRIDGE-ZINC04865749