MMsINC Database Search


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MMsINC code: MMs02260228

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(=N)N1CCN(CC1)C

InChI:

InChI=1/C18H23N3O/c1-3-22-17-9-8-16(14-6-4-5-7-15(14)17)18(19)21-12-10-20(2)11-13-21/h4-9,19H,3,10-13H2,1-2H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.55 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.92798	SlogP: 2.81127	Reactive groups: 0

Topological Properties
Globularity: 0.125368	Sterimol/B1: 3.09398	Sterimol/B2: 3.46879	Sterimol/B3: 5.96
Sterimol/B4: 6.1815	Sterimol/L: 16.1447

Surface and Volume Properties
Accessible surface: 556.082	Positive charged surface: 414.343	Negative charged surface: 134.545	Volume: 308
Hydrophobic surface: 475.496	Hydrophilic surface: 80.586

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02260229
NCID-ZINC01608873