MMsINC Database Search


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MMsINC code: MMs01841949

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1ccc(-n2c3nc4c(nc3c(C(=O)NC(CC)C)c2N)cccc4)cc1

InChI:

InChI=1/C21H20ClN5O/c1-3-12(2)24-21(28)17-18-20(26-16-7-5-4-6-15(16)25-18)27(19(17)23)14-10-8-13(22)9-11-14/h4-12H,3,23H2,1-2H3,(H,24,28)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.494 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -6.13902	SlogP: 4.3376	Reactive groups: 0

Topological Properties
Globularity: 0.0659002	Sterimol/B1: 2.57049	Sterimol/B2: 4.70348	Sterimol/B3: 5.01062
Sterimol/B4: 9.84434	Sterimol/L: 15.4624

Surface and Volume Properties
Accessible surface: 663.254	Positive charged surface: 369.202	Negative charged surface: 294.052	Volume: 370.125
Hydrophobic surface: 514.174	Hydrophilic surface: 149.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.