MMsINC Database Search


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MMsINC code: MMs03183291

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1CCN(CC1)C(=O)C(CCCC)CC

InChI:

InChI=1/C21H28ClN3O2/c1-3-5-7-15(4-2)21(26)25-12-10-16(11-13-25)20-23-19(24-27-20)17-8-6-9-18(22)14-17/h6,8-9,14-16H,3-5,7,10-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4215 kcal/mol

Physical Properties
Molecular Weight: 389.927 g/mol	logS: -6.91835	SlogP: 5.3124	Reactive groups: 0

Topological Properties
Globularity: 0.0411885	Sterimol/B1: 2.40786	Sterimol/B2: 3.15443	Sterimol/B3: 4.51413
Sterimol/B4: 6.68824	Sterimol/L: 21.8991

Surface and Volume Properties
Accessible surface: 688.735	Positive charged surface: 420.222	Negative charged surface: 268.514	Volume: 382.75
Hydrophobic surface: 578.365	Hydrophilic surface: 110.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.