MMsINC Database Search


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MMsINC code: MMs01205707

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)CC)CCNc1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C20H27N5O/c1-2-24-11-13-25(14-12-24)18(26)9-10-21-20-16-5-3-4-6-17(16)22-19(23-20)15-7-8-15/h3-6,15H,2,7-14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4496 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -2.85837	SlogP: 2.4733	Reactive groups: 0

Topological Properties
Globularity: 0.0231567	Sterimol/B1: 3.02887	Sterimol/B2: 3.61118	Sterimol/B3: 5.12082
Sterimol/B4: 6.76443	Sterimol/L: 18.6975

Surface and Volume Properties
Accessible surface: 674.073	Positive charged surface: 492.11	Negative charged surface: 176.285	Volume: 359.5
Hydrophobic surface: 530.383	Hydrophilic surface: 143.69

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

MMs01205708
COMGENEX-ZINC06773752