MMsINC Database Search


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MMsINC code: MMs01182354

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O(C)c1cc(ccc1)Cn1ccnc1CNCC(C)C

InChI:

InChI=1/C16H23N3O/c1-13(2)10-17-11-16-18-7-8-19(16)12-14-5-4-6-15(9-14)20-3/h4-9,13,17H,10-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1146 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -2.00446	SlogP: 3.2184	Reactive groups: 0

Topological Properties
Globularity: 0.153684	Sterimol/B1: 3.02541	Sterimol/B2: 3.8167	Sterimol/B3: 4.22089
Sterimol/B4: 6.72578	Sterimol/L: 12.6318

Surface and Volume Properties
Accessible surface: 509.868	Positive charged surface: 384.21	Negative charged surface: 125.658	Volume: 292.5
Hydrophobic surface: 419.104	Hydrophilic surface: 90.764

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

MMs01182355
COMGENEX-ZINC06687837