MMsINC Database Search


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MMsINC code: MMs03236760

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1cc(ccc1)C(n1nnc2c1cccc2)CCCC

InChI:

InChI=1/C16H18N4/c1-2-3-9-15(13-7-6-11-17-12-13)20-16-10-5-4-8-14(16)18-19-20/h4-8,10-12,15H,2-3,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5865 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.11985	SlogP: 3.7014	Reactive groups: 0

Topological Properties
Globularity: 0.159929	Sterimol/B1: 2.40495	Sterimol/B2: 3.54497	Sterimol/B3: 4.37203
Sterimol/B4: 8.47508	Sterimol/L: 14.4041

Surface and Volume Properties
Accessible surface: 515.278	Positive charged surface: 326.221	Negative charged surface: 189.057	Volume: 272.125
Hydrophobic surface: 429.41	Hydrophilic surface: 85.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.