MMsINC Database Search


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MMsINC code: MMs01185080

Type: Neutral
Formula: C₁₉H₂₄ClN₃O

SMILES:

Clc1cc(ccc1)Cn1ccnc1CN(C(=O)C)C1CCCCC1

InChI:

InChI=1/C19H24ClN3O/c1-15(24)23(18-8-3-2-4-9-18)14-19-21-10-11-22(19)13-16-6-5-7-17(20)12-16/h5-7,10-12,18H,2-4,8-9,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8174 kcal/mol

Physical Properties
Molecular Weight: 345.874 g/mol	logS: -3.73576	SlogP: 4.7988	Reactive groups: 0

Topological Properties
Globularity: 0.238784	Sterimol/B1: 2.31505	Sterimol/B2: 4.01394	Sterimol/B3: 5.78201
Sterimol/B4: 7.6751	Sterimol/L: 14.0333

Surface and Volume Properties
Accessible surface: 584.84	Positive charged surface: 364.238	Negative charged surface: 220.602	Volume: 341.125
Hydrophobic surface: 532.538	Hydrophilic surface: 52.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.