MMsINC Database Search


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MMsINC code: MMs00511978

Type: Neutral
Formula: C₁₈H₂₁BrN₂O

SMILES:

Brc1ccc(nc1)NC(=O)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C18H21BrN2O/c1-12(2)10-14-4-6-15(7-5-14)13(3)18(22)21-17-9-8-16(19)11-20-17/h4-9,11-13H,10H2,1-3H3,(H,20,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7202 kcal/mol

Physical Properties
Molecular Weight: 361.283 g/mol	logS: -5.7812	SlogP: 4.78477	Reactive groups: 0

Topological Properties
Globularity: 0.056474	Sterimol/B1: 2.02577	Sterimol/B2: 4.68696	Sterimol/B3: 5.41265
Sterimol/B4: 5.48055	Sterimol/L: 18.6869

Surface and Volume Properties
Accessible surface: 600.27	Positive charged surface: 346.327	Negative charged surface: 253.944	Volume: 325.875
Hydrophobic surface: 495.305	Hydrophilic surface: 104.965

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