MMsINC Database Search


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MMsINC code: MMs00978997

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1ccc(N2C(N3C(CCC3)C2=O)c2cc(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1692 kcal/mol

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

Topological Properties
Globularity: 0.176553	Sterimol/B1: 2.99658	Sterimol/B2: 4.39624	Sterimol/B3: 4.63684
Sterimol/B4: 8.65904	Sterimol/L: 12.6409

Surface and Volume Properties
Accessible surface: 548.033	Positive charged surface: 306.228	Negative charged surface: 241.806	Volume: 311.75
Hydrophobic surface: 521.229	Hydrophilic surface: 26.804

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.