MMsINC Database Search


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MMsINC code: MMs00402982

Type: Neutral
Formula: C₁₉H₃₅N₃O₂

SMILES:

O=C(NC1CCN(CC1)CC(=O)N(C)C1CCCCC1)C(C)(C)C

InChI:

InChI=1/C19H35N3O2/c1-19(2,3)18(24)20-15-10-12-22(13-11-15)14-17(23)21(4)16-8-6-5-7-9-16/h15-16H,5-14H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9469 kcal/mol

Physical Properties
Molecular Weight: 337.508 g/mol	logS: -2.36377	SlogP: 2.4042	Reactive groups: 0

Topological Properties
Globularity: 0.0469508	Sterimol/B1: 2.31574	Sterimol/B2: 2.81194	Sterimol/B3: 4.82392
Sterimol/B4: 6.1033	Sterimol/L: 19.0418

Surface and Volume Properties
Accessible surface: 643.654	Positive charged surface: 508.633	Negative charged surface: 135.021	Volume: 362.375
Hydrophobic surface: 542.5	Hydrophilic surface: 101.154

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00402983
ASINEX-ZINC04909307