MMsINC Database Search


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MMsINC code: MMs00441596

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc(OCC(O)Cn2c3c(nc2)cccc3)ccc1

InChI:

InChI=1/C16H15ClN2O2/c17-12-4-3-5-14(8-12)21-10-13(20)9-19-11-18-15-6-1-2-7-16(15)19/h1-8,11,13,20H,9-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6894 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.07506	SlogP: 3.396	Reactive groups: 0

Topological Properties
Globularity: 0.0668697	Sterimol/B1: 2.9979	Sterimol/B2: 3.82601	Sterimol/B3: 4.79351
Sterimol/B4: 6.3089	Sterimol/L: 16.6415

Surface and Volume Properties
Accessible surface: 544.638	Positive charged surface: 290.565	Negative charged surface: 254.073	Volume: 280.375
Hydrophobic surface: 473.081	Hydrophilic surface: 71.557

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.