MMsINC Database Search


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MMsINC code: MMs01732476

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c2c(nc3n(c4c(cc(cc4)CC)c13)CC)cccc2

InChI:

InChI=1/C18H17N3/c1-3-12-9-10-16-13(11-12)17-18(21(16)4-2)20-15-8-6-5-7-14(15)19-17/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1414 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.70944	SlogP: 4.58637	Reactive groups: 0

Topological Properties
Globularity: 0.0359346	Sterimol/B1: 2.14157	Sterimol/B2: 3.01054	Sterimol/B3: 3.52423
Sterimol/B4: 8.47233	Sterimol/L: 15.2359

Surface and Volume Properties
Accessible surface: 524.816	Positive charged surface: 332.394	Negative charged surface: 186.96	Volume: 279.625
Hydrophobic surface: 439.21	Hydrophilic surface: 85.606

Pharmacophoric Properties
Hydrogen bond donors: 0	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.