MMsINC Database Search


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MMsINC code: MMs00595019

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(NC1CCC(NC(=O)c2ccncc2)CC1)c1ccncc1

InChI:

InChI=1/C18H20N4O2/c23-17(13-5-9-19-10-6-13)21-15-1-2-16(4-3-15)22-18(24)14-7-11-20-12-8-14/h5-12,15-16H,1-4H2,(H,21,23)(H,22,24)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6577 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -1.91112	SlogP: 1.9476	Reactive groups: 0

Topological Properties
Globularity: 0.0848074	Sterimol/B1: 2.40877	Sterimol/B2: 4.88324	Sterimol/B3: 5.00871
Sterimol/B4: 5.15698	Sterimol/L: 17.2019

Surface and Volume Properties
Accessible surface: 576.936	Positive charged surface: 410.633	Negative charged surface: 166.303	Volume: 314
Hydrophobic surface: 478.566	Hydrophilic surface: 98.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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.