MMsINC Database Search


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MMsINC code: MMs00782415

Type: Neutral
Formula: C₁₉H₃₁N₃

SMILES:

N1(CCN(CC1)CC)C1CCN(CC1)Cc1ccccc1C

InChI:

InChI=1/C19H31N3/c1-3-20-12-14-22(15-13-20)19-8-10-21(11-9-19)16-18-7-5-4-6-17(18)2/h4-7,19H,3,8-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2196 kcal/mol

Physical Properties
Molecular Weight: 301.478 g/mol	logS: -2.55446	SlogP: 2.86332	Reactive groups: 0

Topological Properties
Globularity: 0.0736664	Sterimol/B1: 3.807	Sterimol/B2: 3.98323	Sterimol/B3: 4.06404
Sterimol/B4: 4.49623	Sterimol/L: 17.9622

Surface and Volume Properties
Accessible surface: 578.913	Positive charged surface: 460.287	Negative charged surface: 118.627	Volume: 332.75
Hydrophobic surface: 547.544	Hydrophilic surface: 31.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00782416
CHEMBRIDGE-ZINC04744490