MMsINC Database Search


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MMsINC code: MMs02730333

Type: Neutral
Formula: C₂₀H₂₆ClN₅O

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)c2nc(nc(C)c2C(C)C)C)ccc1

InChI:

InChI=1/C20H26ClN5O/c1-13(2)18-14(3)22-15(4)23-19(18)25-8-10-26(11-9-25)20(27)24-17-7-5-6-16(21)12-17/h5-7,12-13H,8-11H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.162 kcal/mol

Physical Properties
Molecular Weight: 387.915 g/mol	logS: -4.63779	SlogP: 4.22434	Reactive groups: 0

Topological Properties
Globularity: 0.0787927	Sterimol/B1: 3.62226	Sterimol/B2: 4.35966	Sterimol/B3: 4.7414
Sterimol/B4: 6.16258	Sterimol/L: 18.6429

Surface and Volume Properties
Accessible surface: 661.963	Positive charged surface: 421.414	Negative charged surface: 240.548	Volume: 372.75
Hydrophobic surface: 567.677	Hydrophilic surface: 94.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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.