MMsINC Database Search


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MMsINC code: MMs00978852

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)CC)ccc1

InChI:

InChI=1/C20H21ClN2O/c1-2-14-8-10-15(11-9-14)19-22-12-4-7-18(22)20(24)23(19)17-6-3-5-16(21)13-17/h3,5-6,8-11,13,18-19H,2,4,7,12H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5973 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -5.45215	SlogP: 4.50767	Reactive groups: 0

Topological Properties
Globularity: 0.159696	Sterimol/B1: 2.70821	Sterimol/B2: 5.11192	Sterimol/B3: 5.67887
Sterimol/B4: 7.2263	Sterimol/L: 13.6717

Surface and Volume Properties
Accessible surface: 573.211	Positive charged surface: 332.117	Negative charged surface: 241.094	Volume: 329.25
Hydrophobic surface: 522.665	Hydrophilic surface: 50.546

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.