MMsINC Database Search


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MMsINC code: MMs02810828

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1ccc(OCC(O)Cn2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C18H19BrN2O2/c1-12-7-17-18(8-13(12)2)21(11-20-17)9-15(22)10-23-16-5-3-14(19)4-6-16/h3-8,11,15,22H,9-10H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0616 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.379	SlogP: 4.12194	Reactive groups: 0

Topological Properties
Globularity: 0.0532693	Sterimol/B1: 3.483	Sterimol/B2: 3.5212	Sterimol/B3: 4.03864
Sterimol/B4: 6.59223	Sterimol/L: 19.1572

Surface and Volume Properties
Accessible surface: 608.206	Positive charged surface: 327.583	Negative charged surface: 280.623	Volume: 327.875
Hydrophobic surface: 536.621	Hydrophilic surface: 71.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.