MMsINC Database Search


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MMsINC code: MMs00080453

Type: Tautomer
Formula: C₂₁H₂₁N₃

SMILES:

[nH]1c2c(nc1CCn1c3CCCCc3c3c1cccc3)cccc2

InChI:

InChI=1/C21H21N3/c1-5-11-19-15(7-1)16-8-2-6-12-20(16)24(19)14-13-21-22-17-9-3-4-10-18(17)23-21/h1,3-5,7,9-11H,2,6,8,12-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0021 kcal/mol

Physical Properties
Molecular Weight: 315.42 g/mol	logS: -4.73849	SlogP: 4.90541	Reactive groups: 0

Topological Properties
Globularity: 0.0358346	Sterimol/B1: 2.665	Sterimol/B2: 2.83077	Sterimol/B3: 3.26233
Sterimol/B4: 9.03319	Sterimol/L: 16.3039

Surface and Volume Properties
Accessible surface: 588.256	Positive charged surface: 387.536	Negative charged surface: 194.877	Volume: 324.25
Hydrophobic surface: 543.109	Hydrophilic surface: 45.147

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: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs00080452
ASINEX-ZINC00132481