MMsINC Database Search


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MMsINC code: MMs00835727

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)CC)cc1c(c2)cccc1

InChI:

InChI=1/C20H15N3/c1-2-23-18-10-6-5-9-15(18)19-20(23)22-17-12-14-8-4-3-7-13(14)11-16(17)21-19/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5637 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -6.59818	SlogP: 5.1772	Reactive groups: 0

Topological Properties
Globularity: 0.0153769	Sterimol/B1: 2.04343	Sterimol/B2: 2.51062	Sterimol/B3: 3.41312
Sterimol/B4: 8.07178	Sterimol/L: 16.2673

Surface and Volume Properties
Accessible surface: 530.68	Positive charged surface: 306.319	Negative charged surface: 209.556	Volume: 292.5
Hydrophobic surface: 469.351	Hydrophilic surface: 61.329

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.