MMsINC Database Search


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MMsINC code: MMs02638795

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NC(C)c1nc2c(n1CCC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H23N3O/c1-4-12-23-18-11-6-5-10-17(18)22-19(23)15(3)21-20(24)16-9-7-8-14(2)13-16/h5-11,13,15H,4,12H2,1-3H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5354 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.77455	SlogP: 4.60762	Reactive groups: 0

Topological Properties
Globularity: 0.0630445	Sterimol/B1: 2.09766	Sterimol/B2: 2.81978	Sterimol/B3: 4.85092
Sterimol/B4: 9.65149	Sterimol/L: 16.8838

Surface and Volume Properties
Accessible surface: 616.251	Positive charged surface: 370.932	Negative charged surface: 245.318	Volume: 335.75
Hydrophobic surface: 520.595	Hydrophilic surface: 95.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.