MMsINC Database Search


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MMsINC code: MMs02200920

Type: Neutral
Formula: C₂₁H₂₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)C[N+]1=C2N(CC1(O)c1ccccc1)C=CC=C2

InChI:

InChI=1/C21H21N2O2/c1-25-19-12-10-17(11-13-19)15-23-20-9-5-6-14-22(20)16-21(23,24)18-7-3-2-4-8-18/h2-14,24H,15-16H2,1H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1887 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -4.13718	SlogP: 3.4285	Reactive groups: 0

Topological Properties
Globularity: 0.146403	Sterimol/B1: 3.78427	Sterimol/B2: 3.85323	Sterimol/B3: 4.44412
Sterimol/B4: 7.91103	Sterimol/L: 15.8088

Surface and Volume Properties
Accessible surface: 581.295	Positive charged surface: 393.101	Negative charged surface: 188.195	Volume: 333.25
Hydrophobic surface: 537.06	Hydrophilic surface: 44.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.