MMsINC Database Search


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MMsINC code: MMs02625721

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)N)C

InChI:

InChI=1/C18H17N3O/c1-9-12-6-7-20-18(19)16(12)10(2)15-13-8-11(22-3)4-5-14(13)21-17(9)15/h4-8,21H,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.16 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.85811	SlogP: 4.07694	Reactive groups: 0

Topological Properties
Globularity: 0.0113779	Sterimol/B1: 2.13231	Sterimol/B2: 2.51336	Sterimol/B3: 2.51798
Sterimol/B4: 8.15551	Sterimol/L: 15.8363

Surface and Volume Properties
Accessible surface: 502.023	Positive charged surface: 330.385	Negative charged surface: 148.659	Volume: 282
Hydrophobic surface: 408.665	Hydrophilic surface: 93.358

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.