MMsINC Database Search


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MMsINC code: MMs00617250

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

[nH]1nc-2c(CCc3c-2n(c2c3cc(cc2)C2CCCCC2)C)c1

InChI:

InChI=1/C20H23N3/c1-23-18-10-8-14(13-5-3-2-4-6-13)11-17(18)16-9-7-15-12-21-22-19(15)20(16)23/h8,10-13H,2-7,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6887 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -5.53569	SlogP: 5.07384	Reactive groups: 0

Topological Properties
Globularity: 0.0479765	Sterimol/B1: 2.13276	Sterimol/B2: 3.5696	Sterimol/B3: 3.72188
Sterimol/B4: 7.64318	Sterimol/L: 17.1786

Surface and Volume Properties
Accessible surface: 555.819	Positive charged surface: 414.926	Negative charged surface: 135.333	Volume: 315.375
Hydrophobic surface: 466.182	Hydrophilic surface: 89.637

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.