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MMsINC code: MMs03049885

Type: Ionized
Formula: C₂₁H₂₃N₂O₂+

SMILES:

O(CC)c1c2c(ccc1OC)C([NH2+]CC2)c1cc2c(cc1)cncc2

InChI:

InChI=1/C21H22N2O2/c1-3-25-21-18-9-11-23-20(17(18)6-7-19(21)24-2)15-4-5-16-13-22-10-8-14(16)12-15/h4-8,10,12-13,20,23H,3,9,11H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.697 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -4.10047	SlogP: 2.94647	Reactive groups: 0

Topological Properties
Globularity: 0.0727121	Sterimol/B1: 3.851	Sterimol/B2: 4.07853	Sterimol/B3: 4.1228
Sterimol/B4: 7.09003	Sterimol/L: 17.5578

Surface and Volume Properties
Accessible surface: 598.265	Positive charged surface: 462.638	Negative charged surface: 125.796	Volume: 340.5
Hydrophobic surface: 514.357	Hydrophilic surface: 83.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03049884
PUBCHEM-ZINC03703387