MMsINC Database Search


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MMsINC code: MMs02359169

Type: Neutral
Formula: C₁₆H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)NCCN(C)c1ccccc1

InChI:

InChI=1/C16H25N3O/c1-19(15-10-6-3-7-11-15)13-12-17-16(20)18-14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1723 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -2.79722	SlogP: 2.7547	Reactive groups: 1

Topological Properties
Globularity: 0.0408297	Sterimol/B1: 2.0937	Sterimol/B2: 2.7987	Sterimol/B3: 3.70874
Sterimol/B4: 7.13176	Sterimol/L: 17.46

Surface and Volume Properties
Accessible surface: 563.059	Positive charged surface: 423.167	Negative charged surface: 139.892	Volume: 294
Hydrophobic surface: 492.88	Hydrophilic surface: 70.179

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.