MMsINC Database Search


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MMsINC code: MMs01743293

Type: Neutral
Formula: C₂₁H₂₁N₂O+

SMILES:

OC1([N+](=C2N(C1)C=CC=C2)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21N2O/c1-17-10-12-19(13-11-17)21(24)16-22-14-6-5-9-20(22)23(21)15-18-7-3-2-4-8-18/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)=80.5045 kcal/mol

Physical Properties
Molecular Weight: 317.412 g/mol	logS: -4.56072	SlogP: 3.72832	Reactive groups: 0

Topological Properties
Globularity: 0.179752	Sterimol/B1: 2.78006	Sterimol/B2: 5.12259	Sterimol/B3: 5.47845
Sterimol/B4: 7.16348	Sterimol/L: 14.63

Surface and Volume Properties
Accessible surface: 566.781	Positive charged surface: 359.679	Negative charged surface: 207.102	Volume: 324.5
Hydrophobic surface: 532.008	Hydrophilic surface: 34.773

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