MMsINC Database Search


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MMsINC code: MMs01181814

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N(Cc1[nH]ccn1)CCc1ccccc1)c1ncccc1

InChI:

InChI=1/C18H18N4O/c23-18(16-8-4-5-10-19-16)22(14-17-20-11-12-21-17)13-9-15-6-2-1-3-7-15/h1-8,10-12H,9,13-14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6598 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -2.35311	SlogP: 2.95617	Reactive groups: 0

Topological Properties
Globularity: 0.0999937	Sterimol/B1: 3.17192	Sterimol/B2: 3.39892	Sterimol/B3: 4.10694
Sterimol/B4: 9.29173	Sterimol/L: 14.424

Surface and Volume Properties
Accessible surface: 543.897	Positive charged surface: 342.987	Negative charged surface: 200.91	Volume: 303.75
Hydrophobic surface: 448.466	Hydrophilic surface: 95.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.