MMsINC Database Search


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MMsINC code: MMs03411697

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C1N(c2cc(ccc2N(c2ncccc12)CC)C)C

InChI:

InChI=1/C16H17N3O/c1-4-19-13-8-7-11(2)10-14(13)18(3)16(20)12-6-5-9-17-15(12)19/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.951 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.2089	SlogP: 3.13802	Reactive groups: 0

Topological Properties
Globularity: 0.341243	Sterimol/B1: 2.24499	Sterimol/B2: 2.92126	Sterimol/B3: 6.12989
Sterimol/B4: 6.63338	Sterimol/L: 12.6648

Surface and Volume Properties
Accessible surface: 487.287	Positive charged surface: 333.985	Negative charged surface: 153.301	Volume: 268.75
Hydrophobic surface: 423.766	Hydrophilic surface: 63.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.