MMsINC Database Search


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MMsINC code: MMs00236912

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C17H20N4O2/c1-23-15-8-3-2-7-14(15)20-16(22)13-6-4-11-21(12-13)17-18-9-5-10-19-17/h2-3,5,7-10,13H,4,6,11-12H2,1H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9739 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.17256	SlogP: 2.3403	Reactive groups: 0

Topological Properties
Globularity: 0.106127	Sterimol/B1: 2.35993	Sterimol/B2: 3.1108	Sterimol/B3: 6.18006
Sterimol/B4: 7.24605	Sterimol/L: 15.8081

Surface and Volume Properties
Accessible surface: 567.543	Positive charged surface: 443.184	Negative charged surface: 124.359	Volume: 302.25
Hydrophobic surface: 505.099	Hydrophilic surface: 62.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.