MMsINC Database Search


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MMsINC code: MMs01749536

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C17H19N5/c1-12-5-4-8-14(9-12)22-17-15(10-20-22)16(18-11-19-17)21-13-6-2-3-7-13/h4-5,8-11,13H,2-3,6-7H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6295 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.59039	SlogP: 3.47842	Reactive groups: 0

Topological Properties
Globularity: 0.0337779	Sterimol/B1: 2.47015	Sterimol/B2: 3.17258	Sterimol/B3: 3.66426
Sterimol/B4: 6.21081	Sterimol/L: 17.4986

Surface and Volume Properties
Accessible surface: 556.366	Positive charged surface: 390.134	Negative charged surface: 160.696	Volume: 293
Hydrophobic surface: 486.7	Hydrophilic surface: 69.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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.