MMsINC Database Search


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MMsINC code: MMs00535390

Type: Neutral
Formula: C₂₁H₁₈BrNO

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)\C=N\c1ccc(cc1)C

InChI:

InChI=1/C21H18BrNO/c1-16-2-10-20(11-3-16)23-14-17-6-12-21(13-7-17)24-15-18-4-8-19(22)9-5-18/h2-14H,15H2,1H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2153 kcal/mol

Physical Properties
Molecular Weight: 380.285 g/mol	logS: -6.69221	SlogP: 6.35352	Reactive groups: 0

Topological Properties
Globularity: 0.0242196	Sterimol/B1: 3.38534	Sterimol/B2: 3.3979	Sterimol/B3: 3.62164
Sterimol/B4: 4.18996	Sterimol/L: 22.7994

Surface and Volume Properties
Accessible surface: 659.038	Positive charged surface: 329.24	Negative charged surface: 329.798	Volume: 343.375
Hydrophobic surface: 632.837	Hydrophilic surface: 26.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.