MMsINC Database Search


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MMsINC code: MMs00593448

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc(OCC(O)Cn2c3cc(C)c(cc3nc2)C)ccc1

InChI:

InChI=1/C18H19ClN2O2/c1-12-6-17-18(7-13(12)2)21(11-20-17)9-15(22)10-23-16-5-3-4-14(19)8-16/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)=74.8116 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.0229	SlogP: 4.01284	Reactive groups: 0

Topological Properties
Globularity: 0.0574723	Sterimol/B1: 3.49636	Sterimol/B2: 3.5624	Sterimol/B3: 5.15708
Sterimol/B4: 6.56794	Sterimol/L: 17.7205

Surface and Volume Properties
Accessible surface: 595.986	Positive charged surface: 333.472	Negative charged surface: 262.514	Volume: 317.25
Hydrophobic surface: 524.4	Hydrophilic surface: 71.586

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.