MMsINC Database Search


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MMsINC code: MMs03132417

Type: Neutral
Formula: C₂₁H₁₉BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)NN(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H19BrN2O/c22-20-13-11-19(12-14-20)21(25)23-24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.826 kcal/mol

Physical Properties
Molecular Weight: 395.3 g/mol	logS: -5.93007	SlogP: 5.3291	Reactive groups: 0

Topological Properties
Globularity: 0.223419	Sterimol/B1: 2.95251	Sterimol/B2: 3.72478	Sterimol/B3: 4.64234
Sterimol/B4: 10.0269	Sterimol/L: 13.9475

Surface and Volume Properties
Accessible surface: 615.265	Positive charged surface: 312.396	Negative charged surface: 302.869	Volume: 356
Hydrophobic surface: 586.751	Hydrophilic surface: 28.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.