MMsINC Database Search


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MMsINC code: MMs00270856

Type: Neutral
Formula: C₁₉H₂₄ClN₅O₃

SMILES:

Clc1ccccc1Cn1c2c(nc1NCCCOCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H24ClN5O3/c1-4-28-11-7-10-21-18-22-16-15(17(26)24(3)19(27)23(16)2)25(18)12-13-8-5-6-9-14(13)20/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6633 kcal/mol

Physical Properties
Molecular Weight: 405.886 g/mol	logS: -4.26034	SlogP: 3.3315	Reactive groups: 0

Topological Properties
Globularity: 0.0507846	Sterimol/B1: 3.67227	Sterimol/B2: 3.73362	Sterimol/B3: 6.30397
Sterimol/B4: 6.64468	Sterimol/L: 18.7001

Surface and Volume Properties
Accessible surface: 670.257	Positive charged surface: 500.918	Negative charged surface: 169.34	Volume: 373.5
Hydrophobic surface: 542.216	Hydrophilic surface: 128.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.