MMsINC Database Search


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MMsINC code: MMs00908251

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C2N(C(C)C)C(=O)CC2)c(cc1)C

InChI:

InChI=1/C19H26ClN3O2/c1-13(2)23-16(6-7-18(23)24)19(25)22-10-8-21(9-11-22)17-12-15(20)5-4-14(17)3/h4-5,12-13,16H,6-11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.833 kcal/mol

Physical Properties
Molecular Weight: 363.889 g/mol	logS: -3.376	SlogP: 2.69642	Reactive groups: 0

Topological Properties
Globularity: 0.0816415	Sterimol/B1: 2.04011	Sterimol/B2: 2.81486	Sterimol/B3: 4.4993
Sterimol/B4: 7.64949	Sterimol/L: 16.9466

Surface and Volume Properties
Accessible surface: 607.394	Positive charged surface: 380.817	Negative charged surface: 226.577	Volume: 352.125
Hydrophobic surface: 513.992	Hydrophilic surface: 93.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.