MMsINC Database Search


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MMsINC code: MMs01020369

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(NCC(C)c1ccccc1)c1cnc(nc1)N1CCCC1

InChI:

InChI=1/C18H22N4O/c1-14(15-7-3-2-4-8-15)11-19-17(23)16-12-20-18(21-13-16)22-9-5-6-10-22/h2-4,7-8,12-14H,5-6,9-11H2,1H3,(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0748 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.54654	SlogP: 2.6103	Reactive groups: 0

Topological Properties
Globularity: 0.0413205	Sterimol/B1: 2.2004	Sterimol/B2: 2.49407	Sterimol/B3: 5.27526
Sterimol/B4: 5.8768	Sterimol/L: 19.3953

Surface and Volume Properties
Accessible surface: 598.628	Positive charged surface: 431.911	Negative charged surface: 166.717	Volume: 314.625
Hydrophobic surface: 496.617	Hydrophilic surface: 102.011

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.