MMsINC Database Search


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MMsINC code: MMs00835748

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1N1CC(CCC1)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H23N3/c1-15-7-5-9-17(13-15)20-22-19-11-4-3-10-18(19)21(23-20)24-12-6-8-16(2)14-24/h3-5,7,9-11,13,16H,6,8,12,14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1607 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.48859	SlogP: 4.84152	Reactive groups: 0

Topological Properties
Globularity: 0.0871512	Sterimol/B1: 4.1165	Sterimol/B2: 4.38729	Sterimol/B3: 4.85133
Sterimol/B4: 7.88882	Sterimol/L: 15.3019

Surface and Volume Properties
Accessible surface: 602.029	Positive charged surface: 386.005	Negative charged surface: 205.669	Volume: 330.625
Hydrophobic surface: 549.745	Hydrophilic surface: 52.284

Pharmacophoric Properties
Hydrogen bond donors: 0	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.