MMsINC Database Search


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MMsINC code: MMs01973279

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1N1CC(CCC1)C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.143 kcal/mol

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

Topological Properties
Globularity: 0.0883017	Sterimol/B1: 3.03645	Sterimol/B2: 4.23251	Sterimol/B3: 4.26815
Sterimol/B4: 9.30507	Sterimol/L: 14.8091

Surface and Volume Properties
Accessible surface: 587.78	Positive charged surface: 383.837	Negative charged surface: 195.097	Volume: 330.5
Hydrophobic surface: 536.712	Hydrophilic surface: 51.068

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.