MMsINC Database Search


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MMsINC code: MMs00783962

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H20N4O2/c1-2-23-15-6-3-5-14(13-15)16(22)20-9-11-21(12-10-20)17-18-7-4-8-19-17/h3-8,13H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.9 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.1778	SlogP: 1.8377	Reactive groups: 0

Topological Properties
Globularity: 0.07579	Sterimol/B1: 2.27716	Sterimol/B2: 2.985	Sterimol/B3: 4.93864
Sterimol/B4: 7.87025	Sterimol/L: 16.9031

Surface and Volume Properties
Accessible surface: 579.549	Positive charged surface: 435.006	Negative charged surface: 144.542	Volume: 303.125
Hydrophobic surface: 482.843	Hydrophilic surface: 96.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.