MMsINC Database Search


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MMsINC code: MMs01749760

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc(NC2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O/c1-25-17-11-7-8-15(14-17)20-23-19-13-6-5-12-18(19)21(24-20)22-16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9981 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.44932	SlogP: 5.05	Reactive groups: 0

Topological Properties
Globularity: 0.0425429	Sterimol/B1: 3.38989	Sterimol/B2: 3.56096	Sterimol/B3: 3.99218
Sterimol/B4: 9.31098	Sterimol/L: 16.1755

Surface and Volume Properties
Accessible surface: 605.554	Positive charged surface: 406.035	Negative charged surface: 188.447	Volume: 338.875
Hydrophobic surface: 558.644	Hydrophilic surface: 46.91

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.