MMsINC Database Search


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MMsINC code: MMs01058230

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(C)c1ccc(Nc2ncnc3n4CCCCCc4nc23)cc1

InChI:

InChI=1/C18H19N5O/c1-12(24)13-6-8-14(9-7-13)21-17-16-18(20-11-19-17)23-10-4-2-3-5-15(23)22-16/h6-9,11H,2-5,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6799 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -4.2308	SlogP: 3.76527	Reactive groups: 0

Topological Properties
Globularity: 0.0210588	Sterimol/B1: 2.71183	Sterimol/B2: 3.26382	Sterimol/B3: 3.53893
Sterimol/B4: 5.53703	Sterimol/L: 18.7723

Surface and Volume Properties
Accessible surface: 568.779	Positive charged surface: 404.105	Negative charged surface: 164.673	Volume: 307.125
Hydrophobic surface: 435.068	Hydrophilic surface: 133.711

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: no related molecules available.