MMsINC Database Search


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MMsINC code: MMs01191184

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCCc1ncccc1)c1n(c2c(c1)cc(N)cc2)CC

InChI:

InChI=1/C18H20N4O/c1-2-22-16-7-6-14(19)11-13(16)12-17(22)18(23)21-10-8-15-5-3-4-9-20-15/h3-7,9,11-12H,2,8,10,19H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2282 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.64008	SlogP: 2.87727	Reactive groups: 0

Topological Properties
Globularity: 0.0268142	Sterimol/B1: 2.09245	Sterimol/B2: 2.57127	Sterimol/B3: 4.22024
Sterimol/B4: 8.06098	Sterimol/L: 18.6512

Surface and Volume Properties
Accessible surface: 584.6	Positive charged surface: 391.502	Negative charged surface: 187.328	Volume: 309.875
Hydrophobic surface: 459.194	Hydrophilic surface: 125.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.