MMsINC Database Search


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MMsINC code: MMs02291929

Type: Neutral
Formula: C₁₈H₂₄N₆O₂

SMILES:

O(C(=O)c1ccc(N2CCN(CC2)c2c(nc(nc2N)N)C)cc1)CC

InChI:

InChI=1/C18H24N6O2/c1-3-26-17(25)13-4-6-14(7-5-13)23-8-10-24(11-9-23)15-12(2)21-18(20)22-16(15)19/h4-7H,3,8-11H2,1-2H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.1 kcal/mol

Physical Properties
Molecular Weight: 356.43 g/mol	logS: -3.46283	SlogP: 1.45272	Reactive groups: 0

Topological Properties
Globularity: 0.045401	Sterimol/B1: 2.80067	Sterimol/B2: 3.17545	Sterimol/B3: 4.2456
Sterimol/B4: 5.54913	Sterimol/L: 21.0042

Surface and Volume Properties
Accessible surface: 639.052	Positive charged surface: 468.634	Negative charged surface: 170.418	Volume: 341.375
Hydrophobic surface: 397.915	Hydrophilic surface: 241.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.