MMsINC Database Search


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MMsINC code: MMs00853173

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)Nc1ccccc1C

InChI:

InChI=1/C21H23N3O/c1-4-15(3)22-21(25)17-13-20(23-18-11-7-5-9-14(18)2)24-19-12-8-6-10-16(17)19/h5-13,15H,4H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2187 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.06779	SlogP: 4.81512	Reactive groups: 0

Topological Properties
Globularity: 0.0594952	Sterimol/B1: 2.20331	Sterimol/B2: 3.06859	Sterimol/B3: 5.30126
Sterimol/B4: 9.43854	Sterimol/L: 16.3003

Surface and Volume Properties
Accessible surface: 619.523	Positive charged surface: 379.532	Negative charged surface: 234.585	Volume: 342.75
Hydrophobic surface: 527.052	Hydrophilic surface: 92.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.