MMsINC Database Search


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MMsINC code: MMs01017366

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1ccccc1C(=O)NC1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H20N4O2/c1-23-15-6-3-2-5-14(15)16(22)20-13-7-11-21(12-8-13)17-18-9-4-10-19-17/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3701 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.36012	SlogP: 1.884	Reactive groups: 0

Topological Properties
Globularity: 0.0441161	Sterimol/B1: 2.49188	Sterimol/B2: 2.87375	Sterimol/B3: 4.12823
Sterimol/B4: 7.30423	Sterimol/L: 18.1298

Surface and Volume Properties
Accessible surface: 575.734	Positive charged surface: 444.008	Negative charged surface: 131.725	Volume: 302.5
Hydrophobic surface: 510.68	Hydrophilic surface: 65.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.