MMsINC Database Search


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MMsINC code: MMs00852737

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1N(CCN1CC(=O)NCc1cccnc1)Cc1ccccc1

InChI:

InChI=1/C18H20N4O2/c23-17(20-12-16-7-4-8-19-11-16)14-22-10-9-21(18(22)24)13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4646 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -1.99142	SlogP: 2.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0437194	Sterimol/B1: 2.29727	Sterimol/B2: 3.29888	Sterimol/B3: 4.72493
Sterimol/B4: 5.9178	Sterimol/L: 19.1233

Surface and Volume Properties
Accessible surface: 607.419	Positive charged surface: 431.355	Negative charged surface: 176.064	Volume: 322.875
Hydrophobic surface: 503.789	Hydrophilic surface: 103.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.