MMsINC Database Search


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MMsINC code: MMs01142111

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O=C1N(CC)C(=Nc2c1cccc2)C(NCCCC)C

InChI:

InChI=1/C16H23N3O/c1-4-6-11-17-12(3)15-18-14-10-8-7-9-13(14)16(20)19(15)5-2/h7-10,12,17H,4-6,11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.296 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -3.55102	SlogP: 2.9705	Reactive groups: 0

Topological Properties
Globularity: 0.10102	Sterimol/B1: 2.82698	Sterimol/B2: 4.07176	Sterimol/B3: 5.14261
Sterimol/B4: 7.03741	Sterimol/L: 16.0955

Surface and Volume Properties
Accessible surface: 543.1	Positive charged surface: 372.47	Negative charged surface: 170.629	Volume: 289.5
Hydrophobic surface: 431.873	Hydrophilic surface: 111.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01142112
COMGENEX-ZINC04491204