MMsINC Database Search


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MMsINC code: MMs00084245

Type: Neutral
Formula: C₁₅H₂₇N₃O

SMILES:

[O-]c1c(cc([nH+]c1C(C)(C)C)CN(C)C)CN(C)C

InChI:

InChI=1/C15H27N3O/c1-15(2,3)14-13(19)11(9-17(4)5)8-12(16-14)10-18(6)7/h8,19H,9-10H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.051 kcal/mol

Physical Properties
Molecular Weight: 265.401 g/mol	logS: -0.81537	SlogP: 2.598	Reactive groups: 0

Topological Properties
Globularity: 0.155776	Sterimol/B1: 2.52817	Sterimol/B2: 3.43801	Sterimol/B3: 3.6829
Sterimol/B4: 9.18644	Sterimol/L: 12.6512

Surface and Volume Properties
Accessible surface: 531.598	Positive charged surface: 454.297	Negative charged surface: 77.3018	Volume: 288
Hydrophobic surface: 447.962	Hydrophilic surface: 83.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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

MMs00084246
ASINEX-ZINC00173721