MMsINC Database Search


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MMsINC code: MMs02069463

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(c2cc(ccc2nc1N1CCCCC1C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9342 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.61403	SlogP: 4.98402	Reactive groups: 0

Topological Properties
Globularity: 0.111844	Sterimol/B1: 3.04949	Sterimol/B2: 4.2141	Sterimol/B3: 4.35139
Sterimol/B4: 9.12691	Sterimol/L: 14.4053

Surface and Volume Properties
Accessible surface: 587.714	Positive charged surface: 383.343	Negative charged surface: 197.444	Volume: 330.375
Hydrophobic surface: 547.26	Hydrophilic surface: 40.454

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.