MMsINC Database Search


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MMsINC code: MMs00996626

Type: Neutral
Formula: C₂₁H₂₄ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1CCCNC(=O)C(C)C)cccc2

InChI:

InChI=1/C21H24ClN3O/c1-15(2)21(26)23-13-7-12-20-24-18-10-5-6-11-19(18)25(20)14-16-8-3-4-9-17(16)22/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3579 kcal/mol

Physical Properties
Molecular Weight: 369.896 g/mol	logS: -4.85287	SlogP: 4.70917	Reactive groups: 0

Topological Properties
Globularity: 0.0749711	Sterimol/B1: 2.08374	Sterimol/B2: 5.47101	Sterimol/B3: 5.51854
Sterimol/B4: 6.92753	Sterimol/L: 17.0241

Surface and Volume Properties
Accessible surface: 640.614	Positive charged surface: 385.786	Negative charged surface: 254.827	Volume: 363.125
Hydrophobic surface: 530.744	Hydrophilic surface: 109.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.