MMsINC Database Search


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MMsINC code: MMs02643896

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O(C)c1cc(ccc1)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H21N3O/c1-21-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)17-7-2-3-8-18-17/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.48 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.23042	SlogP: 2.6788	Reactive groups: 0

Topological Properties
Globularity: 0.070789	Sterimol/B1: 2.35298	Sterimol/B2: 3.28189	Sterimol/B3: 4.13021
Sterimol/B4: 7.02996	Sterimol/L: 16.5151

Surface and Volume Properties
Accessible surface: 545.748	Positive charged surface: 418.146	Negative charged surface: 127.602	Volume: 291
Hydrophobic surface: 507.264	Hydrophilic surface: 38.484

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

MMs02643897
PUBCHEM-ZINC00238391