MMsINC Database Search


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MMsINC code: MMs02641156

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC(CCc1ccccc1)C)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C21H23N3O/c1-14(9-10-17-7-5-4-6-8-17)22-21(25)18-11-12-19-20(13-18)24-16(3)15(2)23-19/h4-8,11-14H,9-10H2,1-3H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5824 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.81534	SlogP: 3.99771	Reactive groups: 0

Topological Properties
Globularity: 0.0424279	Sterimol/B1: 3.14388	Sterimol/B2: 3.41774	Sterimol/B3: 3.9676
Sterimol/B4: 7.23187	Sterimol/L: 18.8759

Surface and Volume Properties
Accessible surface: 636.031	Positive charged surface: 387.912	Negative charged surface: 248.119	Volume: 342.875
Hydrophobic surface: 547.193	Hydrophilic surface: 88.838

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.