MMsINC Database Search


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MMsINC code: MMs01921795

Type: Neutral
Formula: C₁₉H₃₁N₃

SMILES:

N1(CCN(CC1)C)C1CCN(CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C19H31N3/c1-3-17-4-6-18(7-5-17)16-21-10-8-19(9-11-21)22-14-12-20(2)13-15-22/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)=75.3786 kcal/mol

Physical Properties
Molecular Weight: 301.478 g/mol	logS: -2.74247	SlogP: 2.72717	Reactive groups: 0

Topological Properties
Globularity: 0.0512089	Sterimol/B1: 3.00352	Sterimol/B2: 3.54038	Sterimol/B3: 3.83876
Sterimol/B4: 5.92747	Sterimol/L: 19.3212

Surface and Volume Properties
Accessible surface: 601.884	Positive charged surface: 498.347	Negative charged surface: 103.536	Volume: 332.375
Hydrophobic surface: 566.72	Hydrophilic surface: 35.164

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

MMs01921797
IBS-ZINC05091879