MMsINC Database Search


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MMsINC code: MMs00120486

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1N(CC)CC)-c1ccncc1

InChI:

InChI=1/C17H18N4/c1-3-21(4-2)17-14-7-5-6-8-15(14)19-16(20-17)13-9-11-18-12-10-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.113 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -4.45503	SlogP: 3.538	Reactive groups: 0

Topological Properties
Globularity: 0.150213	Sterimol/B1: 2.11499	Sterimol/B2: 2.37467	Sterimol/B3: 6.09131
Sterimol/B4: 9.22411	Sterimol/L: 13.0605

Surface and Volume Properties
Accessible surface: 524.055	Positive charged surface: 357.96	Negative charged surface: 157.318	Volume: 284.625
Hydrophobic surface: 433.287	Hydrophilic surface: 90.768

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.