MMsINC Database Search


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MMsINC code: MMs00879901

Type: Neutral
Formula: C₁₇H₂₅N₃

SMILES:

n1ccccc1CN1CCN(CC1)CC1CCC=CC1

InChI:

InChI=1/C17H25N3/c1-2-6-16(7-3-1)14-19-10-12-20(13-11-19)15-17-8-4-5-9-18-17/h1-2,4-5,8-9,16H,3,6-7,10-15H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9233 kcal/mol

Physical Properties
Molecular Weight: 271.408 g/mol	logS: -1.20789	SlogP: 2.8219	Reactive groups: 0

Topological Properties
Globularity: 0.0835499	Sterimol/B1: 2.49898	Sterimol/B2: 3.09572	Sterimol/B3: 3.92504
Sterimol/B4: 4.97942	Sterimol/L: 17.0159

Surface and Volume Properties
Accessible surface: 540.463	Positive charged surface: 428.826	Negative charged surface: 111.637	Volume: 294.375
Hydrophobic surface: 488.391	Hydrophilic surface: 52.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00879902
CHEMDIV-ZINC02477910