MMsINC Database Search


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MMsINC code: MMs00325067

Type: Neutral
Formula: C₁₈H₂₆N₆O₂

SMILES:

O=C1N(CCN2CCCCC2)C(=O)N(c2nc3n(c12)C(C)=C(N3C)C)C

InChI:

InChI=1/C18H26N6O2/c1-12-13(2)24-14-15(19-17(24)20(12)3)21(4)18(26)23(16(14)25)11-10-22-8-6-5-7-9-22/h5-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3607 kcal/mol

Physical Properties
Molecular Weight: 358.446 g/mol	logS: -2.67	SlogP: 2.0392	Reactive groups: 0

Topological Properties
Globularity: 0.0378931	Sterimol/B1: 2.79437	Sterimol/B2: 3.23693	Sterimol/B3: 3.44536
Sterimol/B4: 8.2884	Sterimol/L: 17.9703

Surface and Volume Properties
Accessible surface: 617.923	Positive charged surface: 494.632	Negative charged surface: 123.291	Volume: 347.125
Hydrophobic surface: 529.898	Hydrophilic surface: 88.025

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

MMs00325068
ASINEX-ZINC04314492