MMsINC Database Search


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MMsINC code: MMs01058410

Type: Neutral
Formula: C₁₉H₂₁ClN₆

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3n4CCCCc4nc23)cc1

InChI:

InChI=1/C19H21ClN6/c20-14-4-6-15(7-5-14)24-9-11-25(12-10-24)18-17-19(22-13-21-18)26-8-2-1-3-16(26)23-17/h4-7,13H,1-3,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.51 kcal/mol

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

Topological Properties
Globularity: 0.0355387	Sterimol/B1: 2.23624	Sterimol/B2: 3.12031	Sterimol/B3: 4.17437
Sterimol/B4: 7.18178	Sterimol/L: 19.3028

Surface and Volume Properties
Accessible surface: 617.416	Positive charged surface: 443.705	Negative charged surface: 173.711	Volume: 339.25
Hydrophobic surface: 523.561	Hydrophilic surface: 93.855

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.