MMsINC Database Search


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MMsINC code: MMs03417526

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C1N(c2cccnc2N(c2ncccc12)C1CCCCC1)C

InChI:

InChI=1/C18H20N4O/c1-21-15-10-6-12-20-17(15)22(13-7-3-2-4-8-13)16-14(18(21)23)9-5-11-19-16/h5-6,9-13H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.568 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.93203	SlogP: 3.5374	Reactive groups: 0

Topological Properties
Globularity: 0.338	Sterimol/B1: 2.17257	Sterimol/B2: 4.39071	Sterimol/B3: 6.61772
Sterimol/B4: 6.71731	Sterimol/L: 12.3078

Surface and Volume Properties
Accessible surface: 525.383	Positive charged surface: 391.73	Negative charged surface: 133.653	Volume: 298.75
Hydrophobic surface: 485.713	Hydrophilic surface: 39.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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.