MMsINC Database Search


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MMsINC code: MMs02640659

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCCCC1C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8859 kcal/mol

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

Topological Properties
Globularity: 0.0979146	Sterimol/B1: 3.88774	Sterimol/B2: 3.97053	Sterimol/B3: 4.56507
Sterimol/B4: 8.43012	Sterimol/L: 14.5321

Surface and Volume Properties
Accessible surface: 580.076	Positive charged surface: 372.583	Negative charged surface: 200.181	Volume: 328.5
Hydrophobic surface: 538.487	Hydrophilic surface: 41.589

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.