MMsINC Database Search


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MMsINC code: MMs02794725

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

n1cnc(N(C)C2CCCCC2)cc1-c1ccccc1

InChI:

InChI=1/C17H21N3/c1-20(15-10-6-3-7-11-15)17-12-16(18-13-19-17)14-8-4-2-5-9-14/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8763 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -4.39273	SlogP: 3.9125	Reactive groups: 0

Topological Properties
Globularity: 0.0502348	Sterimol/B1: 2.28476	Sterimol/B2: 3.42425	Sterimol/B3: 3.88968
Sterimol/B4: 6.95744	Sterimol/L: 16.7017

Surface and Volume Properties
Accessible surface: 520.45	Positive charged surface: 370.47	Negative charged surface: 144.739	Volume: 281.75
Hydrophobic surface: 465.681	Hydrophilic surface: 54.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.