MMsINC Database Search


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MMsINC code: MMs00978863

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2cc(ccc2)C)ccc1

InChI:

InChI=1/C19H19ClN2O/c1-13-5-2-6-14(11-13)18-21-10-4-9-17(21)19(23)22(18)16-8-3-7-15(20)12-16/h2-3,5-8,11-12,17-18H,4,9-10H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.076 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.93693	SlogP: 4.25372	Reactive groups: 0

Topological Properties
Globularity: 0.187089	Sterimol/B1: 2.99779	Sterimol/B2: 3.03084	Sterimol/B3: 4.96704
Sterimol/B4: 8.91255	Sterimol/L: 12.3864

Surface and Volume Properties
Accessible surface: 531.659	Positive charged surface: 310.965	Negative charged surface: 220.695	Volume: 308.875
Hydrophobic surface: 495.411	Hydrophilic surface: 36.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.