MMsINC Database Search


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MMsINC code: MMs02308505

Type: Neutral
Formula: C₁₄H₂₁ClN₆O₂

SMILES:

ClCCN1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C14H21ClN6O2/c1-17-10-11(18(2)14(23)19(3)12(10)22)16-13(17)21-8-6-20(5-4-15)7-9-21/h4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5693 kcal/mol

Physical Properties
Molecular Weight: 340.815 g/mol	logS: -2.02949	SlogP: 0.7819	Reactive groups: 1

Topological Properties
Globularity: 0.0399323	Sterimol/B1: 2.05128	Sterimol/B2: 2.77817	Sterimol/B3: 4.06893
Sterimol/B4: 7.37879	Sterimol/L: 18.0431

Surface and Volume Properties
Accessible surface: 565.377	Positive charged surface: 440.648	Negative charged surface: 124.729	Volume: 303.875
Hydrophobic surface: 391.388	Hydrophilic surface: 173.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02308506
NCID-ZINC01672453