MMsINC Database Search


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MMsINC code: MMs01268387

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)CN1CCN(CC1)C

InChI:

InChI=1/C16H23N3O/c1-17-8-10-18(11-9-17)13-16(20)19-7-6-14-4-2-3-5-15(14)12-19/h2-5H,6-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6713 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -1.55351	SlogP: 1.08507	Reactive groups: 0

Topological Properties
Globularity: 0.0732421	Sterimol/B1: 2.53907	Sterimol/B2: 3.9027	Sterimol/B3: 4.45186
Sterimol/B4: 4.60745	Sterimol/L: 16.2822

Surface and Volume Properties
Accessible surface: 525.198	Positive charged surface: 425.315	Negative charged surface: 99.8823	Volume: 282.25
Hydrophobic surface: 495.943	Hydrophilic surface: 29.255

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

MMs01268388
ENAMINE-ZINC02639863