MMsINC Database Search


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MMsINC code: MMs01273201

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(ccc1C)C

InChI:

InChI=1/C17H20N4O/c1-13-4-5-14(2)15(12-13)16(22)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.602 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.74805	SlogP: 2.05584	Reactive groups: 0

Topological Properties
Globularity: 0.121582	Sterimol/B1: 2.05116	Sterimol/B2: 4.01079	Sterimol/B3: 4.22502
Sterimol/B4: 7.29328	Sterimol/L: 15.116

Surface and Volume Properties
Accessible surface: 548.108	Positive charged surface: 402.994	Negative charged surface: 145.114	Volume: 295
Hydrophobic surface: 487.082	Hydrophilic surface: 61.026

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.