MMsINC Database Search


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MMsINC code: MMs01422911

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

NN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21N3/c18-20-13-11-19(12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.564 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -2.91994	SlogP: 2.3628	Reactive groups: 0

Topological Properties
Globularity: 0.222927	Sterimol/B1: 2.34178	Sterimol/B2: 3.41057	Sterimol/B3: 4.29038
Sterimol/B4: 9.35636	Sterimol/L: 11.9631

Surface and Volume Properties
Accessible surface: 513.195	Positive charged surface: 351.071	Negative charged surface: 162.124	Volume: 280.75
Hydrophobic surface: 445.443	Hydrophilic surface: 67.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01422913
ENAMINE-ZINC03406155