MMsINC Database Search


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MMsINC code: MMs03154164

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(CC)c1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)CC

InChI:

InChI=1/C21H25N3O/c1-4-16-6-8-17(9-7-16)14-22-21-23-15-20(24(21)3)18-10-12-19(13-11-18)25-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2024 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.81112	SlogP: 5.28587	Reactive groups: 0

Topological Properties
Globularity: 0.020799	Sterimol/B1: 3.59186	Sterimol/B2: 3.79808	Sterimol/B3: 3.83916
Sterimol/B4: 4.53257	Sterimol/L: 23.2596

Surface and Volume Properties
Accessible surface: 659.41	Positive charged surface: 465.426	Negative charged surface: 193.984	Volume: 353.625
Hydrophobic surface: 561.168	Hydrophilic surface: 98.242

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.