MMsINC Database Search


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MMsINC code: MMs00076678

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

Oc1ccc(cc1CNc1nc2c(n1CCC)cccc2)C

InChI:

InChI=1/C18H21N3O/c1-3-10-21-16-7-5-4-6-15(16)20-18(21)19-12-14-11-13(2)8-9-17(14)22/h4-9,11,22H,3,10,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5118 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.50564	SlogP: 4.60522	Reactive groups: 0

Topological Properties
Globularity: 0.10631	Sterimol/B1: 2.06733	Sterimol/B2: 3.86022	Sterimol/B3: 4.71505
Sterimol/B4: 9.11782	Sterimol/L: 15.9154

Surface and Volume Properties
Accessible surface: 577.508	Positive charged surface: 368.512	Negative charged surface: 208.996	Volume: 306.375
Hydrophobic surface: 481.104	Hydrophilic surface: 96.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.