MMsINC Database Search


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MMsINC code: MMs03780660

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C1N(N=C(C1)c1cc(ccc1O)C)C(=O)C

InChI:

InChI=1/C18H17ClN2O2/c1-11-6-7-18(23)15(8-11)16-10-17(21(20-16)12(2)22)13-4-3-5-14(19)9-13/h3-9,17,23H,10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5501 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.61534	SlogP: 4.14712	Reactive groups: 0

Topological Properties
Globularity: 0.115601	Sterimol/B1: 2.31592	Sterimol/B2: 3.59554	Sterimol/B3: 5.71948
Sterimol/B4: 8.08254	Sterimol/L: 13.9862

Surface and Volume Properties
Accessible surface: 570.628	Positive charged surface: 306.161	Negative charged surface: 264.466	Volume: 308.5
Hydrophobic surface: 496.298	Hydrophilic surface: 74.33

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.