MMsINC Database Search


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MMsINC code: MMs03338784

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O(CCN(C)c1ncccc1)c1ccc(cc1)-c1nc(ncc1)N

InChI:

InChI=1/C18H19N5O/c1-23(17-4-2-3-10-20-17)12-13-24-15-7-5-14(6-8-15)16-9-11-21-18(19)22-16/h2-11H,12-13H2,1H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9349 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.83079	SlogP: 2.636	Reactive groups: 0

Topological Properties
Globularity: 0.046454	Sterimol/B1: 2.37243	Sterimol/B2: 2.45938	Sterimol/B3: 4.68326
Sterimol/B4: 7.39287	Sterimol/L: 16.0761

Surface and Volume Properties
Accessible surface: 585.544	Positive charged surface: 421.296	Negative charged surface: 158.712	Volume: 317.375
Hydrophobic surface: 459.486	Hydrophilic surface: 126.058

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.