MMsINC Database Search


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MMsINC code: MMs00978961

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H19ClN2O/c1-13-4-6-14(7-5-13)18-21-12-2-3-17(21)19(23)22(18)16-10-8-15(20)9-11-16/h4-11,17-18H,2-3,12H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5425 kcal/mol

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

Topological Properties
Globularity: 0.16179	Sterimol/B1: 3.27404	Sterimol/B2: 4.09133	Sterimol/B3: 4.92445
Sterimol/B4: 8.55019	Sterimol/L: 12.8344

Surface and Volume Properties
Accessible surface: 554.676	Positive charged surface: 307.416	Negative charged surface: 247.26	Volume: 310.75
Hydrophobic surface: 527.866	Hydrophilic surface: 26.81

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.