MMsINC Database Search


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MMsINC code: MMs03431208

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

N(/N)=C(/N)\c1ccc(cc1)-c1ccccc1CCCC

InChI:

InChI=1/C17H21N3/c1-2-3-6-13-7-4-5-8-16(13)14-9-11-15(12-10-14)17(18)20-19/h4-5,7-12H,2-3,6,19H2,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.374 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -6.26365	SlogP: 3.27517	Reactive groups: 0

Topological Properties
Globularity: 0.179902	Sterimol/B1: 2.45412	Sterimol/B2: 3.28228	Sterimol/B3: 4.2984
Sterimol/B4: 9.57324	Sterimol/L: 13.4803

Surface and Volume Properties
Accessible surface: 527.673	Positive charged surface: 351.239	Negative charged surface: 174.149	Volume: 284.125
Hydrophobic surface: 361.255	Hydrophilic surface: 166.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.