MMsINC Database Search


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MMsINC code: MMs03185259

Type: Neutral
Formula: C₁₇H₂₇N₃O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)NC(C)(C)C

InChI:

InChI=1/C17H27N3O/c1-17(2,3)19-16(21)18-15-9-11-20(12-10-15)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3479 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -2.80413	SlogP: 3.0151	Reactive groups: 1

Topological Properties
Globularity: 0.065033	Sterimol/B1: 2.61302	Sterimol/B2: 3.16516	Sterimol/B3: 3.95128
Sterimol/B4: 6.64146	Sterimol/L: 16.8276

Surface and Volume Properties
Accessible surface: 576.511	Positive charged surface: 416.228	Negative charged surface: 160.283	Volume: 311.5
Hydrophobic surface: 470.418	Hydrophilic surface: 106.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03185260
PUBCHEM-ZINC04932310