MMsINC Database Search


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MMsINC code: MMs02888350

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(CCn1c2c(c3nc4c(nc13)cccc4)cccc2)CC

InChI:

InChI=1/C18H17N3O/c1-2-22-12-11-21-16-10-6-3-7-13(16)17-18(21)20-15-9-5-4-8-14(15)19-17/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4412 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.86294	SlogP: 4.0406	Reactive groups: 0

Topological Properties
Globularity: 0.0413714	Sterimol/B1: 2.70108	Sterimol/B2: 3.30423	Sterimol/B3: 3.36079
Sterimol/B4: 9.50583	Sterimol/L: 15.3535

Surface and Volume Properties
Accessible surface: 557.999	Positive charged surface: 360.08	Negative charged surface: 192.642	Volume: 288.625
Hydrophobic surface: 488.17	Hydrophilic surface: 69.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.