MMsINC Database Search


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MMsINC code: MMs03007971

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O1c2c(C3N(NC(=C3)c3cccnc3)C13CCC(CC3)C)cccc2

InChI:

InChI=1/C21H23N3O/c1-15-8-10-21(11-9-15)24-19(17-6-2-3-7-20(17)25-21)13-18(23-24)16-5-4-12-22-14-16/h2-7,12-15,19,23H,8-11H2,1H3/t15-,19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.084 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.18819	SlogP: 4.3783	Reactive groups: 0

Topological Properties
Globularity: 0.127728	Sterimol/B1: 2.18757	Sterimol/B2: 2.99627	Sterimol/B3: 4.78055
Sterimol/B4: 9.49562	Sterimol/L: 14.7133

Surface and Volume Properties
Accessible surface: 559.573	Positive charged surface: 374.164	Negative charged surface: 185.41	Volume: 329.25
Hydrophobic surface: 503.091	Hydrophilic surface: 56.482

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.