MMsINC Database Search


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MMsINC code: MMs00887608

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H18N4O2/c1-22-14-5-3-13(4-6-14)15(21)19-9-11-20(12-10-19)16-17-7-2-8-18-16/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.183 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.85059	SlogP: 1.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0727651	Sterimol/B1: 2.93564	Sterimol/B2: 3.53001	Sterimol/B3: 4.07008
Sterimol/B4: 6.9685	Sterimol/L: 16.6017

Surface and Volume Properties
Accessible surface: 544.757	Positive charged surface: 420.002	Negative charged surface: 124.755	Volume: 285.5
Hydrophobic surface: 468.89	Hydrophilic surface: 75.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.