MMsINC Database Search


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MMsINC code: MMs03232762

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

[nH]1c2c(cc1C(n1nnc3c1cccc3)C(C)C)cccc2

InChI:

InChI=1/C18H18N4/c1-12(2)18(16-11-13-7-3-4-8-14(13)19-16)22-17-10-6-5-9-15(17)20-21-22/h3-12,18-19H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1767 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.99214	SlogP: 4.2535	Reactive groups: 0

Topological Properties
Globularity: 0.142306	Sterimol/B1: 2.52481	Sterimol/B2: 2.78673	Sterimol/B3: 4.9273
Sterimol/B4: 7.31898	Sterimol/L: 14.8456

Surface and Volume Properties
Accessible surface: 530.904	Positive charged surface: 289.709	Negative charged surface: 236.21	Volume: 293.5
Hydrophobic surface: 435.741	Hydrophilic surface: 95.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.