MMsINC Database Search


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MMsINC code: MMs01717677

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(Nc1ccccc1C(CC)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C18H20N4O/c1-3-13(2)14-8-4-5-9-15(14)19-18(23)12-22-17-11-7-6-10-16(17)20-21-22/h4-11,13H,3,12H2,1-2H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8463 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -4.75323	SlogP: 3.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0779142	Sterimol/B1: 2.18806	Sterimol/B2: 3.46558	Sterimol/B3: 4.46823
Sterimol/B4: 8.04697	Sterimol/L: 16.0079

Surface and Volume Properties
Accessible surface: 579.292	Positive charged surface: 332.933	Negative charged surface: 246.359	Volume: 307.875
Hydrophobic surface: 452.133	Hydrophilic surface: 127.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.