MMsINC Database Search


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MMsINC code: MMs01145268

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCCCC)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2487 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.75114	SlogP: 4.37762	Reactive groups: 0

Topological Properties
Globularity: 0.0364708	Sterimol/B1: 3.28128	Sterimol/B2: 3.59513	Sterimol/B3: 6.68489
Sterimol/B4: 8.16287	Sterimol/L: 16.857

Surface and Volume Properties
Accessible surface: 647.899	Positive charged surface: 401.451	Negative charged surface: 246.448	Volume: 345.625
Hydrophobic surface: 576.699	Hydrophilic surface: 71.2

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.