MMsINC Database Search


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MMsINC code: MMs01374293

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C1Nc2c(N=C1N(CCCC)c1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C20H23N3O/c1-4-5-12-23(16-11-10-14(2)15(3)13-16)19-20(24)22-18-9-7-6-8-17(18)21-19/h6-11,13H,4-5,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.681 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.74258	SlogP: 4.59224	Reactive groups: 0

Topological Properties
Globularity: 0.134575	Sterimol/B1: 2.51078	Sterimol/B2: 3.10922	Sterimol/B3: 5.17242
Sterimol/B4: 11.483	Sterimol/L: 14.4628

Surface and Volume Properties
Accessible surface: 601.786	Positive charged surface: 396.987	Negative charged surface: 204.8	Volume: 330.25
Hydrophobic surface: 521.347	Hydrophilic surface: 80.439

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.