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MMsINC code: MMs01410797

Type: Neutral
Formula: C₂₂H₂₅N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)C[NH2+]C(C(=O)Nc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C22H24N2O3/c1-15(23-14-16-8-11-20(26-2)21(12-16)27-3)22(25)24-19-10-9-17-6-4-5-7-18(17)13-19/h4-13,15,23H,14H2,1-3H3,(H,24,25)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5047 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -5.40327	SlogP: 3.214	Reactive groups: 0

Topological Properties
Globularity: 0.0440635	Sterimol/B1: 2.16458	Sterimol/B2: 4.10198	Sterimol/B3: 4.17259
Sterimol/B4: 8.59843	Sterimol/L: 21.2784

Surface and Volume Properties
Accessible surface: 688.412	Positive charged surface: 469.82	Negative charged surface: 207.459	Volume: 372
Hydrophobic surface: 603.181	Hydrophilic surface: 85.231

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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Ions/Tautomers related molecules

MMs01410798
ENAMINE-ZINC03386336