MMsINC Database Search


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MMsINC code: MMs01744647

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1nc(cc(Oc2ccc(cc2)CCC)n1)C

InChI:

InChI=1/C18H23N3O2/c1-3-4-15-5-7-16(8-6-15)23-17-13-14(2)19-18(20-17)21-9-11-22-12-10-21/h5-8,13H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6021 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.02009	SlogP: 3.36639	Reactive groups: 0

Topological Properties
Globularity: 0.0670424	Sterimol/B1: 3.21108	Sterimol/B2: 3.80608	Sterimol/B3: 4.80868
Sterimol/B4: 6.03464	Sterimol/L: 15.7365

Surface and Volume Properties
Accessible surface: 573.612	Positive charged surface: 427.1	Negative charged surface: 146.512	Volume: 317.5
Hydrophobic surface: 510.498	Hydrophilic surface: 63.114

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.