MMsINC Database Search


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MMsINC code: MMs01007048

Type: Neutral
Formula: C₁₉H₂₁ClN₆

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3n4CCCCc4nc23)ccc1

InChI:

InChI=1/C19H21ClN6/c20-14-4-3-5-15(12-14)24-8-10-25(11-9-24)18-17-19(22-13-21-18)26-7-2-1-6-16(26)23-17/h3-5,12-13H,1-2,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.097 kcal/mol

Physical Properties
Molecular Weight: 368.872 g/mol	logS: -4.62873	SlogP: 3.40897	Reactive groups: 0

Topological Properties
Globularity: 0.0375662	Sterimol/B1: 2.46952	Sterimol/B2: 2.5165	Sterimol/B3: 4.9308
Sterimol/B4: 7.76106	Sterimol/L: 18.3218

Surface and Volume Properties
Accessible surface: 615.258	Positive charged surface: 441.147	Negative charged surface: 174.111	Volume: 342.875
Hydrophobic surface: 524.311	Hydrophilic surface: 90.947

Pharmacophoric Properties
Hydrogen bond donors: 0	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.