MMsINC Database Search


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MMsINC code: MMs03042610

Type: Neutral
Formula: C₂₁H₂₅BrN₂O

SMILES:

Brc1cc(-c2[nH]c3c(c2CCCCN)c(cc(c3)C)C)c(OC)cc1

InChI:

InChI=1/C21H25BrN2O/c1-13-10-14(2)20-16(6-4-5-9-23)21(24-18(20)11-13)17-12-15(22)7-8-19(17)25-3/h7-8,10-12,24H,4-6,9,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.19 kcal/mol

Physical Properties
Molecular Weight: 401.348 g/mol	logS: -6.2885	SlogP: 5.50421	Reactive groups: 0

Topological Properties
Globularity: 0.214378	Sterimol/B1: 4.33002	Sterimol/B2: 5.48799	Sterimol/B3: 5.7315
Sterimol/B4: 7.59299	Sterimol/L: 14.4361

Surface and Volume Properties
Accessible surface: 656.159	Positive charged surface: 412.588	Negative charged surface: 238.705	Volume: 367.625
Hydrophobic surface: 564.361	Hydrophilic surface: 91.798

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03042611
PUBCHEM-ZINC03688255