MMsINC Database Search


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MMsINC code: MMs01017116

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)C1CCN(CC1)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.672 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -1.46294	SlogP: 2.3403	Reactive groups: 0

Topological Properties
Globularity: 0.050231	Sterimol/B1: 2.48865	Sterimol/B2: 2.81437	Sterimol/B3: 4.40452
Sterimol/B4: 7.23225	Sterimol/L: 17.9709

Surface and Volume Properties
Accessible surface: 568.738	Positive charged surface: 452.38	Negative charged surface: 116.359	Volume: 301.625
Hydrophobic surface: 495.243	Hydrophilic surface: 73.495

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.