MMsINC Database Search


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MMsINC code: MMs01172116

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CC(C)C)CCC)ccc1

InChI:

InChI=1/C19H26ClN3O3/c1-4-8-21(17(24)9-14(2)3)11-18(25)22-12-19(26)23(13-22)16-7-5-6-15(20)10-16/h5-7,10,14H,4,8-9,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0561 kcal/mol

Physical Properties
Molecular Weight: 379.888 g/mol	logS: -3.97132	SlogP: 2.7574	Reactive groups: 0

Topological Properties
Globularity: 0.0637427	Sterimol/B1: 2.26209	Sterimol/B2: 3.73362	Sterimol/B3: 5.1212
Sterimol/B4: 9.17525	Sterimol/L: 18.5661

Surface and Volume Properties
Accessible surface: 667.844	Positive charged surface: 408.32	Negative charged surface: 259.523	Volume: 364.125
Hydrophobic surface: 510.568	Hydrophilic surface: 157.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.