MMsINC Database Search


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MMsINC code: MMs00277831

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1ccccc1CN1CCN(CC1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H23N3/c1-2-6-20-15-18(8-9-19(20)5-1)16-23-11-13-24(14-12-23)17-21-7-3-4-10-22-21/h1-10,15H,11-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.148 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -3.84362	SlogP: 4.0854	Reactive groups: 0

Topological Properties
Globularity: 0.0807722	Sterimol/B1: 2.97909	Sterimol/B2: 3.0176	Sterimol/B3: 4.05231
Sterimol/B4: 7.5779	Sterimol/L: 16.0252

Surface and Volume Properties
Accessible surface: 603.58	Positive charged surface: 414.578	Negative charged surface: 179.027	Volume: 330.5
Hydrophobic surface: 576.578	Hydrophilic surface: 27.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00277833
ASINEX-ZINC02770420