MMsINC Database Search


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MMsINC code: MMs02816482

Type: Neutral
Formula: C₁₈H₂₁Cl₂N₅O₂

SMILES:

ClCCN(CCN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(cc12)C)CCCl

InChI:

InChI=1/C18H21Cl2N5O2/c1-11-9-13-14(10-12(11)2)25(8-7-24(5-3-19)6-4-20)16-15(21-13)17(26)23-18(27)22-16/h9-10H,3-8H2,1-2H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0562 kcal/mol

Physical Properties
Molecular Weight: 410.305 g/mol	logS: -5.3212	SlogP: 2.62384	Reactive groups: 1

Topological Properties
Globularity: 0.0987842	Sterimol/B1: 4.25254	Sterimol/B2: 4.29693	Sterimol/B3: 4.69847
Sterimol/B4: 9.29824	Sterimol/L: 15.0621

Surface and Volume Properties
Accessible surface: 644.206	Positive charged surface: 338.788	Negative charged surface: 305.418	Volume: 360.875
Hydrophobic surface: 330.46	Hydrophilic surface: 313.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.